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

C49H64ClN3O10 — CID 162079023

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

(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (PubChem CID 162079023) has the molecular formula C49H64ClN3O10 and a molecular weight of 890.51 g/mol. Its IUPAC name is (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
• PubChem CID: 162079023
• Molecular Formula: C49H64ClN3O10
• Molecular Weight: 890.51 g/mol
• Exact Mass: 889.43
• IUPAC Name: (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
• SMILES: C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2N.C=CCOC(=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.Cl
• InChI: InChI=1S/C19H25NO4.C16H21NO4.C14H17NO2.ClH/c1-6-11-23-17(21)14-7-8-15-13(12(14)2)9-10-16(15)20-18(22)24-19(3,4)5;1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19;1-3-8-17-14(16)11-4-5-12-10(9(11)2)6-7-13(12)15;/h6-8,16H,1,9-11H2,2-5H3,(H,20,22);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19);3-5,13H,1,6-8,15H2,2H3;1H/t16-;2*13-;/m000./s1
• InChIKey: WPAVKZUISLVFRM-SCYISVEASA-N
• XLogP: 9.76
• TPSA: 192.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.51
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The IUPAC name of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (CID 162079023) is (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.

What is the SMILES notation for (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The canonical SMILES for (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2N.C=CCOC(=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.Cl.

What is the InChIKey of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The InChIKey is WPAVKZUISLVFRM-SCYISVEASA-N. The full InChI is InChI=1S/C19H25NO4.C16H21NO4.C14H17NO2.ClH/c1-6-11-23-17(21)14-7-8-15-13(12(14)2)9-10-16(15)20-18(22)24-19(3,4)5;1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19;1-3-8-17-14(16)11-4-5-12-10(9(11)2)6-7-13(12)15;/h6-8,16H,1,9-11H2,2-5H3,(H,20,22);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19);3-5,13H,1,6-8,15H2,2H3;1H/t16-;2*13-;/m000./s1.

What are the key properties of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride has a molecular weight of 890.51 g/mol, XLogP of 9.76, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is sourced from PubChem (CID 162079023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).