ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate

C24H26ClN3O6 — CID 42701577

IUPACethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C24H26ClN3O6/c1-2-34-24(31)18-9-6-12-27(15-18)23(30)20(13-16-7-4-3-5-8-16)26-22(29)17-10-11-19(25)21(14-17)28(32)33/h3-5,7-8,10-11,14,18,20H,2,6,9,12-13,15H2,1H3,(H,26,29)
InChIKeyHSYWXVVUUTZROO-UHFFFAOYSA-N
MW487.94 g/mol
LogP3.39
Rot. Bonds8

About ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate

ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate (PubChem CID 42701577) has the molecular formula C24H26ClN3O6 and a molecular weight of 487.94 g/mol. Its IUPAC name is ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate
PubChem CID42701577
Molecular FormulaC24H26ClN3O6
Molecular Weight487.94 g/mol
Exact Mass487.15
IUPAC Nameethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C24H26ClN3O6/c1-2-34-24(31)18-9-6-12-27(15-18)23(30)20(13-16-7-4-3-5-8-16)26-22(29)17-10-11-19(25)21(14-17)28(32)33/h3-5,7-8,10-11,14,18,20H,2,6,9,12-13,15H2,1H3,(H,26,29)
InChIKeyHSYWXVVUUTZROO-UHFFFAOYSA-N
XLogP3.39
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 53.39
H-Bond Donors ≤ 51
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

ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate
CID 93140691
ethyl 1-[2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-3-carboxylate
CID 42701581
ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate
CID 55525025
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 174389156
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 4808824
ethyl 1-[2-(furan-2-carbonylamino)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 78780464

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate (CID 42701577) is ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate?
The InChIKey is HSYWXVVUUTZROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O6/c1-2-34-24(31)18-9-6-12-27(15-18)23(30)20(13-16-7-4-3-5-8-16)26-22(29)17-10-11-19(25)21(14-17)28(32)33/h3-5,7-8,10-11,14,18,20H,2,6,9,12-13,15H2,1H3,(H,26,29).
What are the key properties of ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate?
ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate has a molecular weight of 487.94 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42701577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).