benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

C21H20N2O6 — CID 162785994

IUPACbenzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OC1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O6/c24-20(15-6-8-17(9-7-15)23(26)27)29-19-11-18-10-16(19)12-22(18)21(25)28-13-14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18-,19?/m1/s1
InChIKeyDGJKOPCJZBVBTP-SYUDBMKNSA-N
MW396.40 g/mol
LogP3.55
Rot. Bonds5

About benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 162785994) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID162785994
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namebenzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OC1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O6/c24-20(15-6-8-17(9-7-15)23(26)27)29-19-11-18-10-16(19)12-22(18)21(25)28-13-14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18-,19?/m1/s1
InChIKeyDGJKOPCJZBVBTP-SYUDBMKNSA-N
XLogP3.55
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.55
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,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
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
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
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
[(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139345564
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(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)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 162785994) is benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is O=C(OC1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DGJKOPCJZBVBTP-SYUDBMKNSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-20(15-6-8-17(9-7-15)23(26)27)29-19-11-18-10-16(19)12-22(18)21(25)28-13-14-4-2-1-3-5-14/h1-9,16,18-19H,10-13H2/t16-,18-,19?/m1/s1.
What are the key properties of benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 162785994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).