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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride

C79H108ClN5O16 — CID 158222863

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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride (PubChem CID 158222863) has the molecular formula C79H108ClN5O16 and a molecular weight of 1419.20 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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride
• PubChem CID: 158222863
• Molecular Formula: C79H108ClN5O16
• Molecular Weight: 1419.20 g/mol
• Exact Mass: 1417.75
• 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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride
• SMILES: COC(=O)c1ccc2c(c1)CC[C@@H]2N.COC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)OC(C)(C)C.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.Cl
• InChI: InChI=1S/C20H29NO4.C17H23NO4.C16H21NO4.C15H21NO2.C11H13NO2.ClH/c1-12-13-10-11-16(21-18(23)25-20(5,6)7)15(13)9-8-14(12)17(22)24-19(2,3)4;1-10-11-8-9-14(18-16(20)22-17(2,3)4)13(11)7-6-12(10)15(19)21-5;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;1-14-11(13)8-2-4-9-7(6-8)3-5-10(9)12;/h8-9,16H,10-11H2,1-7H3,(H,21,23);6-7,14H,8-9H2,1-5H3,(H,18,20);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19);5-6,13H,7-8,16H2,1-4H3;2,4,6,10H,3,5,12H2,1H3;1H/t16-;14-;2*13-;10-;/m00000./s1
• InChIKey: AIJXVHCMCZIIDI-MBDOLGDYSA-N
• XLogP: 15.70
• TPSA: 309.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1419.20
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride (CID 158222863) 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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride is COC(=O)c1ccc2c(c1)CC[C@@H]2N.COC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)OC(C)(C)C.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.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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride?

The InChIKey is AIJXVHCMCZIIDI-MBDOLGDYSA-N. The full InChI is InChI=1S/C20H29NO4.C17H23NO4.C16H21NO4.C15H21NO2.C11H13NO2.ClH/c1-12-13-10-11-16(21-18(23)25-20(5,6)7)15(13)9-8-14(12)17(22)24-19(2,3)4;1-10-11-8-9-14(18-16(20)22-17(2,3)4)13(11)7-6-12(10)15(19)21-5;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;1-14-11(13)8-2-4-9-7(6-8)3-5-10(9)12;/h8-9,16H,10-11H2,1-7H3,(H,21,23);6-7,14H,8-9H2,1-5H3,(H,18,20);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19);5-6,13H,7-8,16H2,1-4H3;2,4,6,10H,3,5,12H2,1H3;1H/t16-;14-;2*13-;10-;/m00000./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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride has a molecular weight of 1419.20 g/mol, XLogP of 15.70, 8 rotatable bonds, 6 hydrogen bond donors, and 17 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-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 158222863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).