ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate

C15H19N3O5 — CID 46513780

IUPACethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O5/c1-2-23-14(19)11-4-3-9-17(10-11)15(20)16-12-5-7-13(8-6-12)18(21)22/h5-8,11H,2-4,9-10H2,1H3,(H,16,20)
InChIKeyXEMSGDLDQFAPDL-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.40
Rot. Bonds4

About ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate

ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate (PubChem CID 46513780) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
PubChem CID46513780
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nameethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O5/c1-2-23-14(19)11-4-3-9-17(10-11)15(20)16-12-5-7-13(8-6-12)18(21)22/h5-8,11H,2-4,9-10H2,1H3,(H,16,20)
InChIKeyXEMSGDLDQFAPDL-UHFFFAOYSA-N
XLogP2.40
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3261941
ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426149
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3803670
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
CID 71086529
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate (CID 46513780) is ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate?
The InChIKey is XEMSGDLDQFAPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-2-23-14(19)11-4-3-9-17(10-11)15(20)16-12-5-7-13(8-6-12)18(21)22/h5-8,11H,2-4,9-10H2,1H3,(H,16,20).
What are the key properties of ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate?
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 46513780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).