tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride

C106H135ClN10O22 — CID 158018750

About tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride

tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride (PubChem CID 158018750) has the molecular formula C106H135ClN10O22 and a molecular weight of 1936.75 g/mol. Its IUPAC name is tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
• PubChem CID: 158018750
• Molecular Formula: C106H135ClN10O22
• Molecular Weight: 1936.75 g/mol
• Exact Mass: 1934.94
• IUPAC Name: tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
• SMILES: COC(=O)c1cc(C(=O)N[C@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)ncn1.COC(=O)c1ccc2c(c1C)CC[C@@H]2N.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2N.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1.Cl
• InChI: InChI=1S/C22H25N3O5.C21H23N3O5.C20H29NO4.C16H21NO4.C15H21NO2.C12H15NO2.ClH/c1-12-13-8-9-16(15(13)7-6-14(12)20(27)30-22(2,3)4)25-19(26)17-10-18(21(28)29-5)24-11-23-17;1-11-12-7-8-15(14(12)6-5-13(11)20(28)29-21(2,3)4)24-18(25)16-9-17(19(26)27)23-10-22-16;1-12-13-10-11-16(21-18(23)25-20(5,6)7)15(13)9-8-14(12)17(22)24-19(2,3)4;1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19;1-9-10-7-8-13(16)12(10)6-5-11(9)14(17)18-15(2,3)4;1-7-8-5-6-11(13)10(8)4-3-9(7)12(14)15-2;/h6-7,10-11,16H,8-9H2,1-5H3,(H,25,26);5-6,9-10,15H,7-8H2,1-4H3,(H,24,25)(H,26,27);8-9,16H,10-11H2,1-7H3,(H,21,23);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19);5-6,13H,7-8,16H2,1-4H3;3-4,11H,5-6,13H2,1-2H3;1H/t16-;15-;16-;2*13-;11-;/m000000./s1
• InChIKey: NBJDFYDBXGCYEQ-SKGSCEEQSA-N
• XLogP: 18.51
• TPSA: 470.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.75
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?

The IUPAC name of tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride (CID 158018750) is tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?

The canonical SMILES for tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride is COC(=O)c1cc(C(=O)N[C@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)ncn1.COC(=O)c1ccc2c(c1C)CC[C@@H]2N.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2N.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1.Cl.

What is the InChIKey of tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?

The InChIKey is NBJDFYDBXGCYEQ-SKGSCEEQSA-N. The full InChI is InChI=1S/C22H25N3O5.C21H23N3O5.C20H29NO4.C16H21NO4.C15H21NO2.C12H15NO2.ClH/c1-12-13-8-9-16(15(13)7-6-14(12)20(27)30-22(2,3)4)25-19(26)17-10-18(21(28)29-5)24-11-23-17;1-11-12-7-8-15(14(12)6-5-13(11)20(28)29-21(2,3)4)24-18(25)16-9-17(19(26)27)23-10-22-16;1-12-13-10-11-16(21-18(23)25-20(5,6)7)15(13)9-8-14(12)17(22)24-19(2,3)4;1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19;1-9-10-7-8-13(16)12(10)6-5-11(9)14(17)18-15(2,3)4;1-7-8-5-6-11(13)10(8)4-3-9(7)12(14)15-2;/h6-7,10-11,16H,8-9H2,1-5H3,(H,25,26);5-6,9-10,15H,7-8H2,1-4H3,(H,24,25)(H,26,27);8-9,16H,10-11H2,1-7H3,(H,21,23);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19);5-6,13H,7-8,16H2,1-4H3;3-4,11H,5-6,13H2,1-2H3;1H/t16-;15-;16-;2*13-;11-;/m000000./s1.

What are the key properties of tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?

tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride has a molecular weight of 1936.75 g/mol, XLogP of 18.51, 14 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 158018750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).