2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride

C85H112Cl2N8O16S — CID 161496414

About 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride

2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride (PubChem CID 161496414) has the molecular formula C85H112Cl2N8O16S and a molecular weight of 1604.84 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride.

Molecular Properties

• Compound Name: 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride
• PubChem CID: 161496414
• Molecular Formula: C85H112Cl2N8O16S
• Molecular Weight: 1604.84 g/mol
• Exact Mass: 1602.73
• IUPAC Name: 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCc2cc(CC#N)ccc21.CC(C)(C)OC(=O)N[C@H]1CCc2cc(CO)ccc21.CC(C)(C)OC(=O)N[C@H]1CCc2cc(COS(C)(=O)=O)ccc21.COC(=O)c1ccc2c(c1)CC[C@@H]2N.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)OC(C)(C)C.Cl.Cl.N#CCc1ccc2c(c1)CC[C@@H]2N
• InChI: InChI=1S/C16H20N2O2.C16H23NO5S.C16H21NO4.C15H21NO3.C11H12N2.C11H13NO2.2ClH/c1-16(2,3)20-15(19)18-14-7-5-12-10-11(8-9-17)4-6-13(12)14;1-16(2,3)22-15(18)17-14-8-6-12-9-11(5-7-13(12)14)10-21-23(4,19)20;1-16(2,3)21-15(19)17-13-8-6-10-9-11(14(18)20-4)5-7-12(10)13;1-15(2,3)19-14(18)16-13-7-5-11-8-10(9-17)4-6-12(11)13;12-6-5-8-1-3-10-9(7-8)2-4-11(10)13;1-14-11(13)8-2-4-9-7(6-8)3-5-10(9)12;;/h4,6,10,14H,5,7-8H2,1-3H3,(H,18,19);5,7,9,14H,6,8,10H2,1-4H3,(H,17,18);5,7,9,13H,6,8H2,1-4H3,(H,17,19);4,6,8,13,17H,5,7,9H2,1-3H3,(H,16,18);1,3,7,11H,2,4-5,13H2;2,4,6,10H,3,5,12H2,1H3;2*1H/t2*14-;2*13-;11-;10-;;/m000000../s1
• InChIKey: QEMUJFKYFMJXLL-SKUWBBCISA-N
• XLogP: 15.58
• TPSA: 369.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1604.84
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride?

The IUPAC name of 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride (CID 161496414) is 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride.

What is the SMILES notation for 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride?

The canonical SMILES for 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride is CC(C)(C)OC(=O)N[C@H]1CCc2cc(CC#N)ccc21.CC(C)(C)OC(=O)N[C@H]1CCc2cc(CO)ccc21.CC(C)(C)OC(=O)N[C@H]1CCc2cc(COS(C)(=O)=O)ccc21.COC(=O)c1ccc2c(c1)CC[C@@H]2N.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)OC(C)(C)C.Cl.Cl.N#CCc1ccc2c(c1)CC[C@@H]2N.

What is the InChIKey of 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride?

The InChIKey is QEMUJFKYFMJXLL-SKUWBBCISA-N. The full InChI is InChI=1S/C16H20N2O2.C16H23NO5S.C16H21NO4.C15H21NO3.C11H12N2.C11H13NO2.2ClH/c1-16(2,3)20-15(19)18-14-7-5-12-10-11(8-9-17)4-6-13(12)14;1-16(2,3)22-15(18)17-14-8-6-12-9-11(5-7-13(12)14)10-21-23(4,19)20;1-16(2,3)21-15(19)17-13-8-6-10-9-11(14(18)20-4)5-7-12(10)13;1-15(2,3)19-14(18)16-13-7-5-11-8-10(9-17)4-6-12(11)13;12-6-5-8-1-3-10-9(7-8)2-4-11(10)13;1-14-11(13)8-2-4-9-7(6-8)3-5-10(9)12;;/h4,6,10,14H,5,7-8H2,1-3H3,(H,18,19);5,7,9,14H,6,8,10H2,1-4H3,(H,17,18);5,7,9,13H,6,8H2,1-4H3,(H,17,19);4,6,8,13,17H,5,7,9H2,1-3H3,(H,16,18);1,3,7,11H,2,4-5,13H2;2,4,6,10H,3,5,12H2,1H3;2*1H/t2*14-;2*13-;11-;10-;;/m000000../s1.

What are the key properties of 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride?

2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride has a molecular weight of 1604.84 g/mol, XLogP of 15.58, 12 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-amino-2,3-dihydro-1H-inden-5-yl]acetonitrile;tert-butyl N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl N-[(1S)-5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]methyl methanesulfonate;dihydrochloride is sourced from PubChem (CID 161496414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).