[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate

C23H24N2O8 — CID 146636368

IUPAC[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H24N2O8/c1-31-21(26)17-11-18(24-23(28)32-14-15-5-3-2-4-6-15)13-20(12-17)33-22(27)16-7-9-19(10-8-16)25(29)30/h2-10,17-18,20H,11-14H2,1H3,(H,24,28)/t17-,18+,20+/m1/s1
InChIKeyFKZOFOXLIJXCRP-HBFSDRIKSA-N
MW456.45 g/mol
LogP3.39
Rot. Bonds7

About [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate

[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate (PubChem CID 146636368) has the molecular formula C23H24N2O8 and a molecular weight of 456.45 g/mol. Its IUPAC name is [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
PubChem CID146636368
Molecular FormulaC23H24N2O8
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H24N2O8/c1-31-21(26)17-11-18(24-23(28)32-14-15-5-3-2-4-6-15)13-20(12-17)33-22(27)16-7-9-19(10-8-16)25(29)30/h2-10,17-18,20H,11-14H2,1H3,(H,24,28)/t17-,18+,20+/m1/s1
InChIKeyFKZOFOXLIJXCRP-HBFSDRIKSA-N
XLogP3.39
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636369
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate
CID 103393094
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate
CID 112545120
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
CID 178033060
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate?
The IUPAC name of [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate (CID 146636368) is [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate is COC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate?
The InChIKey is FKZOFOXLIJXCRP-HBFSDRIKSA-N. The full InChI is InChI=1S/C23H24N2O8/c1-31-21(26)17-11-18(24-23(28)32-14-15-5-3-2-4-6-15)13-20(12-17)33-22(27)16-7-9-19(10-8-16)25(29)30/h2-10,17-18,20H,11-14H2,1H3,(H,24,28)/t17-,18+,20+/m1/s1.
What are the key properties of [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate?
[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate has a molecular weight of 456.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 146636368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).