(4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C27H24ClFN4O7 — CID 166027308

IUPAC(4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESO=C(N[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)c(F)c2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1)OCc1ccccc1
InChIInChI=1S/C27H24ClFN4O7/c28-23-11-6-19(13-24(23)29)30-25(34)18-12-20(31-26(35)39-16-17-4-2-1-3-5-17)15-32(14-18)27(36)40-22-9-7-21(8-10-22)33(37)38/h1-11,13,18,20H,12,14-16H2,(H,30,34)(H,31,35)/t18-,20+/m0/s1
InChIKeyYRPLVPKOAOPICM-AZUAARDMSA-N
MW570.96 g/mol
LogP5.14
Rot. Bonds7

About (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

(4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 166027308) has the molecular formula C27H24ClFN4O7 and a molecular weight of 570.96 g/mol. Its IUPAC name is (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID166027308
Molecular FormulaC27H24ClFN4O7
Molecular Weight570.96 g/mol
Exact Mass570.13
IUPAC Name(4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESO=C(N[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)c(F)c2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1)OCc1ccccc1
InChIInChI=1S/C27H24ClFN4O7/c28-23-11-6-19(13-24(23)29)30-25(34)18-12-20(31-26(35)39-16-17-4-2-1-3-5-17)15-32(14-18)27(36)40-22-9-7-21(8-10-22)33(37)38/h1-11,13,18,20H,12,14-16H2,(H,30,34)(H,31,35)/t18-,20+/m0/s1
InChIKeyYRPLVPKOAOPICM-AZUAARDMSA-N
XLogP5.14
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.96
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 167544804
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate
CID 103393094
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155145710
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
CID 153400255
[3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636369
[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636368
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 166027308) is (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is O=C(N[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)c(F)c2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1)OCc1ccccc1.
What is the InChIKey of (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is YRPLVPKOAOPICM-AZUAARDMSA-N. The full InChI is InChI=1S/C27H24ClFN4O7/c28-23-11-6-19(13-24(23)29)30-25(34)18-12-20(31-26(35)39-16-17-4-2-1-3-5-17)15-32(14-18)27(36)40-22-9-7-21(8-10-22)33(37)38/h1-11,13,18,20H,12,14-16H2,(H,30,34)(H,31,35)/t18-,20+/m0/s1.
What are the key properties of (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
(4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 570.96 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 166027308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).