benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate

C20H18N2O6 — CID 170323393

IUPACbenzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
SMILESO=C(O[C@@H]1C[C@@H]2[C@H]1CN2C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O6/c23-19(14-6-8-15(9-7-14)22(25)26)28-18-10-17-16(18)11-21(17)20(24)27-12-13-4-2-1-3-5-13/h1-9,16-18H,10-12H2/t16-,17-,18-/m1/s1
InChIKeyOLQDCYYWILWLFS-KZNAEPCWSA-N
MW382.37 g/mol
LogP3.16
Rot. Bonds5

About benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate

benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate (PubChem CID 170323393) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
PubChem CID170323393
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namebenzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
SMILESO=C(O[C@@H]1C[C@@H]2[C@H]1CN2C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O6/c23-19(14-6-8-15(9-7-14)22(25)26)28-18-10-17-16(18)11-21(17)20(24)27-12-13-4-2-1-3-5-13/h1-9,16-18H,10-12H2/t16-,17-,18-/m1/s1
InChIKeyOLQDCYYWILWLFS-KZNAEPCWSA-N
XLogP3.16
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283586
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 102254937
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 18657859
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
CID 169030309
(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10745495
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The IUPAC name of benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate (CID 170323393) is benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The canonical SMILES for benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate is O=C(O[C@@H]1C[C@@H]2[C@H]1CN2C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The InChIKey is OLQDCYYWILWLFS-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H18N2O6/c23-19(14-6-8-15(9-7-14)22(25)26)28-18-10-17-16(18)11-21(17)20(24)27-12-13-4-2-1-3-5-13/h1-9,16-18H,10-12H2/t16-,17-,18-/m1/s1.
What are the key properties of benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate?
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate is sourced from PubChem (CID 170323393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).