(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate

C82H109N15O15S — CID 158997984

IUPAC(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@@H]1O.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@@H]1OS(C)(=O)=O.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@H]1N=[N+]=[N-].CN(C(=O)OC(C)(C)C)[C@@H]1c2ccccc2C[C@H]1N=[N+]=[N-].CN(C(=O)OC(C)(C)C)[C@@H]1c2ccccc2C[C@H]1N=[N+]=[N-].N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/2C15H20N4O2.C15H21NO5S.C14H18N4O2.C14H19NO3.C9H11NO/c2*1-15(2,3)21-14(20)19(4)13-11-8-6-5-7-10(11)9-12(13)17-18-16;1-15(2,3)20-14(17)16-13-11-8-6-5-7-10(11)9-12(13)21-22(4,18)19;1-14(2,3)20-13(19)16-12-10-7-5-4-6-9(10)8-11(12)17-18-15;1-14(2,3)18-13(17)15-12-10-7-5-4-6-9(10)8-11(12)16;10-9-7-4-2-1-3-6(7)5-8(9)11/h2*5-8,12-13H,9H2,1-4H3;5-8,12-13H,9H2,1-4H3,(H,16,17);4-7,11-12H,8H2,1-3H3,(H,16,19);4-7,11-12,16H,8H2,1-3H3,(H,15,17);1-4,8-9,11H,5,10H2/t2*12-,13-;12-,13+;11-,12-;11-,12+;8-,9+/m110100/s1
InChIKeyJQZHNLDNFCGWBZ-PZYYKACWSA-N
MW1576.93 g/mol
LogP16.07
Rot. Bonds10

About (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate

(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate (PubChem CID 158997984) has the molecular formula C82H109N15O15S and a molecular weight of 1576.93 g/mol. Its IUPAC name is (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate.

Molecular Properties

Compound Name(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate
PubChem CID158997984
Molecular FormulaC82H109N15O15S
Molecular Weight1576.93 g/mol
Exact Mass1575.79
IUPAC Name(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@@H]1O.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@@H]1OS(C)(=O)=O.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@H]1N=[N+]=[N-].CN(C(=O)OC(C)(C)C)[C@@H]1c2ccccc2C[C@H]1N=[N+]=[N-].CN(C(=O)OC(C)(C)C)[C@@H]1c2ccccc2C[C@H]1N=[N+]=[N-].N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/2C15H20N4O2.C15H21NO5S.C14H18N4O2.C14H19NO3.C9H11NO/c2*1-15(2,3)21-14(20)19(4)13-11-8-6-5-7-10(11)9-12(13)17-18-16;1-15(2,3)20-14(17)16-13-11-8-6-5-7-10(11)9-12(13)21-22(4,18)19;1-14(2,3)20-13(19)16-12-10-7-5-4-6-9(10)8-11(12)17-18-15;1-14(2,3)18-13(17)15-12-10-7-5-4-6-9(10)8-11(12)16;10-9-7-4-2-1-3-6(7)5-8(9)11/h2*5-8,12-13H,9H2,1-4H3;5-8,12-13H,9H2,1-4H3,(H,16,17);4-7,11-12H,8H2,1-3H3,(H,16,19);4-7,11-12,16H,8H2,1-3H3,(H,15,17);1-4,8-9,11H,5,10H2/t2*12-,13-;12-,13+;11-,12-;11-,12+;8-,9+/m110100/s1
InChIKeyJQZHNLDNFCGWBZ-PZYYKACWSA-N
XLogP16.07
TPSA430.20 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001576.93
LogP ≤ 516.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate?
The IUPAC name of (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate (CID 158997984) is (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate.
What is the SMILES notation for (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate?
The canonical SMILES for (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@@H]1O.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@@H]1OS(C)(=O)=O.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@H]1N=[N+]=[N-].CN(C(=O)OC(C)(C)C)[C@@H]1c2ccccc2C[C@H]1N=[N+]=[N-].CN(C(=O)OC(C)(C)C)[C@@H]1c2ccccc2C[C@H]1N=[N+]=[N-].N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate?
The InChIKey is JQZHNLDNFCGWBZ-PZYYKACWSA-N. The full InChI is InChI=1S/2C15H20N4O2.C15H21NO5S.C14H18N4O2.C14H19NO3.C9H11NO/c2*1-15(2,3)21-14(20)19(4)13-11-8-6-5-7-10(11)9-12(13)17-18-16;1-15(2,3)20-14(17)16-13-11-8-6-5-7-10(11)9-12(13)21-22(4,18)19;1-14(2,3)20-13(19)16-12-10-7-5-4-6-9(10)8-11(12)17-18-15;1-14(2,3)18-13(17)15-12-10-7-5-4-6-9(10)8-11(12)16;10-9-7-4-2-1-3-6(7)5-8(9)11/h2*5-8,12-13H,9H2,1-4H3;5-8,12-13H,9H2,1-4H3,(H,16,17);4-7,11-12H,8H2,1-3H3,(H,16,19);4-7,11-12,16H,8H2,1-3H3,(H,15,17);1-4,8-9,11H,5,10H2/t2*12-,13-;12-,13+;11-,12-;11-,12+;8-,9+/m110100/s1.
What are the key properties of (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate?
(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate has a molecular weight of 1576.93 g/mol, XLogP of 16.07, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]carbamate;bis(tert-butyl N-[(1R,2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate);tert-butyl N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;[(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfonate is sourced from PubChem (CID 158997984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).