(1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride

C36H43ClN4O6 — CID 157108612

About (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride

(1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (PubChem CID 157108612) has the molecular formula C36H43ClN4O6 and a molecular weight of 663.22 g/mol. Its IUPAC name is (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
• PubChem CID: 157108612
• Molecular Formula: C36H43ClN4O6
• Molecular Weight: 663.22 g/mol
• Exact Mass: 662.29
• IUPAC Name: (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCc2cc(C#N)ccc21.COC(=O)c1ccc2c(c1)CC[C@@H]2N.Cl.N[C@H]1CCc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C15H18N2O2.C11H13NO2.C10H11NO2.ClH/c1-15(2,3)19-14(18)17-13-7-5-11-8-10(9-16)4-6-12(11)13;1-14-11(13)8-2-4-9-7(6-8)3-5-10(9)12;11-9-4-2-6-5-7(10(12)13)1-3-8(6)9;/h4,6,8,13H,5,7H2,1-3H3,(H,17,18);2,4,6,10H,3,5,12H2,1H3;1,3,5,9H,2,4,11H2,(H,12,13);1H/t13-;10-;9-;/m000./s1
• InChIKey: VKFRIZKFGKYRLZ-KPZCZHBCSA-N
• XLogP: 6.24
• TPSA: 177.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.22
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The IUPAC name of (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (CID 157108612) is (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.

What is the SMILES notation for (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The canonical SMILES for (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is CC(C)(C)OC(=O)N[C@H]1CCc2cc(C#N)ccc21.COC(=O)c1ccc2c(c1)CC[C@@H]2N.Cl.N[C@H]1CCc2cc(C(=O)O)ccc21.

What is the InChIKey of (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The InChIKey is VKFRIZKFGKYRLZ-KPZCZHBCSA-N. The full InChI is InChI=1S/C15H18N2O2.C11H13NO2.C10H11NO2.ClH/c1-15(2,3)19-14(18)17-13-7-5-11-8-10(9-16)4-6-12(11)13;1-14-11(13)8-2-4-9-7(6-8)3-5-10(9)12;11-9-4-2-6-5-7(10(12)13)1-3-8(6)9;/h4,6,8,13H,5,7H2,1-3H3,(H,17,18);2,4,6,10H,3,5,12H2,1H3;1,3,5,9H,2,4,11H2,(H,12,13);1H/t13-;10-;9-;/m000./s1.

What are the key properties of (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

(1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride has a molecular weight of 663.22 g/mol, XLogP of 6.24, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is sourced from PubChem (CID 157108612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).