benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate

C24H27F2N3O4 — CID 11340122

IUPACbenzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CN(c3c(F)cc(NC(=O)OCc4ccccc4)cc3F)C[C@@H]12
InChIInChI=1S/C24H27F2N3O4/c1-24(2,3)33-23(31)28-20-16-11-29(12-17(16)20)21-18(25)9-15(10-19(21)26)27-22(30)32-13-14-7-5-4-6-8-14/h4-10,16-17,20H,11-13H2,1-3H3,(H,27,30)(H,28,31)/t16-,17+,20?
InChIKeyDLMPCZAYJQWIEB-XEWABKELSA-N
MW459.49 g/mol
LogP4.67
Rot. Bonds5

About benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate

benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate (PubChem CID 11340122) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate
PubChem CID11340122
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC Namebenzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CN(c3c(F)cc(NC(=O)OCc4ccccc4)cc3F)C[C@@H]12
InChIInChI=1S/C24H27F2N3O4/c1-24(2,3)33-23(31)28-20-16-11-29(12-17(16)20)21-18(25)9-15(10-19(21)26)27-22(30)32-13-14-7-5-4-6-8-14/h4-10,16-17,20H,11-13H2,1-3H3,(H,27,30)(H,28,31)/t16-,17+,20?
InChIKeyDLMPCZAYJQWIEB-XEWABKELSA-N
XLogP4.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate
CID 91229016
5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate
CID 59531367
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 87680496
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
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-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
CID 11232635
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175366558
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate?
The IUPAC name of 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) is benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate is CC(C)(C)OC(=O)NC1[C@H]2CN(c3c(F)cc(NC(=O)OCc4ccccc4)cc3F)C[C@@H]12.
What is the InChIKey of benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate?
The InChIKey is DLMPCZAYJQWIEB-XEWABKELSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c1-24(2,3)33-23(31)28-20-16-11-29(12-17(16)20)21-18(25)9-15(10-19(21)26)27-22(30)32-13-14-7-5-4-6-8-14/h4-10,16-17,20H,11-13H2,1-3H3,(H,27,30)(H,28,31)/t16-,17+,20?.
What are the key properties of benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate?
benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate has a molecular weight of 459.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate is sourced from PubChem (CID 11340122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).