tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate

C31H35FN3O4+ — CID 91229016

IUPACtert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2C[N+](Cc3ccccc3)(c3ccc(NC(=O)OCc4ccccc4)cc3F)C[C@@H]12
InChIInChI=1S/C31H34FN3O4/c1-31(2,3)39-30(37)34-28-24-18-35(19-25(24)28,17-21-10-6-4-7-11-21)27-15-14-23(16-26(27)32)33-29(36)38-20-22-12-8-5-9-13-22/h4-16,24-25,28H,17-20H2,1-3H3,(H-,33,34,36,37)/p+1/t24-,25+,28?,35?
InChIKeyJPOGYMVIWHGQSI-ZLKYXKMRSA-O
MW532.64 g/mol
LogP6.23
Rot. Bonds7

About tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 91229016) has the molecular formula C31H35FN3O4+ and a molecular weight of 532.64 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID91229016
Molecular FormulaC31H35FN3O4+
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Nametert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2C[N+](Cc3ccccc3)(c3ccc(NC(=O)OCc4ccccc4)cc3F)C[C@@H]12
InChIInChI=1S/C31H34FN3O4/c1-31(2,3)39-30(37)34-28-24-18-35(19-25(24)28,17-21-10-6-4-7-11-21)27-15-14-23(16-26(27)32)33-29(36)38-20-22-12-8-5-9-13-22/h4-16,24-25,28H,17-20H2,1-3H3,(H-,33,34,36,37)/p+1/t24-,25+,28?,35?
InChIKeyJPOGYMVIWHGQSI-ZLKYXKMRSA-O
XLogP6.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate
CID 11340122
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 156597190
benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118185251

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate (CID 91229016) is tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate is CC(C)(C)OC(=O)NC1[C@H]2C[N+](Cc3ccccc3)(c3ccc(NC(=O)OCc4ccccc4)cc3F)C[C@@H]12.
What is the InChIKey of tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is JPOGYMVIWHGQSI-ZLKYXKMRSA-O. The full InChI is InChI=1S/C31H34FN3O4/c1-31(2,3)39-30(37)34-28-24-18-35(19-25(24)28,17-21-10-6-4-7-11-21)27-15-14-23(16-26(27)32)33-29(36)38-20-22-12-8-5-9-13-22/h4-16,24-25,28H,17-20H2,1-3H3,(H-,33,34,36,37)/p+1/t24-,25+,28?,35?.
What are the key properties of tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate?
tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 532.64 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 91229016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).