1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate

C13H14N3O5- — CID 7062297

IUPAC1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
SMILESNC(=O)c1cc(N2CCC(C(=O)[O-])CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c14-12(17)10-7-9(1-2-11(10)16(20)21)15-5-3-8(4-6-15)13(18)19/h1-2,7-8H,3-6H2,(H2,14,17)(H,18,19)/p-1
InChIKeyXYKXNPMCXVIDMQ-UHFFFAOYSA-M
MW292.27 g/mol
LogP-0.34
Rot. Bonds4

About 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate

1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate (PubChem CID 7062297) has the molecular formula C13H14N3O5- and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
PubChem CID7062297
Molecular FormulaC13H14N3O5-
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
SMILESNC(=O)c1cc(N2CCC(C(=O)[O-])CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c14-12(17)10-7-9(1-2-11(10)16(20)21)15-5-3-8(4-6-15)13(18)19/h1-2,7-8H,3-6H2,(H2,14,17)(H,18,19)/p-1
InChIKeyXYKXNPMCXVIDMQ-UHFFFAOYSA-M
XLogP-0.34
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 5-0.34
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

5-(4-cyclopropylpiperazin-1-yl)-2-nitrobenzamide
CID 151253767
2-nitro-5-thiomorpholin-4-ylbenzamide
CID 150818863
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
CID 133307626
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
CID 152723286
2-amino-5-(4-cyclopropylpiperidin-1-yl)benzamide
CID 153382110
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate (CID 7062297) is 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate is NC(=O)c1cc(N2CCC(C(=O)[O-])CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is XYKXNPMCXVIDMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N3O5/c14-12(17)10-7-9(1-2-11(10)16(20)21)15-5-3-8(4-6-15)13(18)19/h1-2,7-8H,3-6H2,(H2,14,17)(H,18,19)/p-1.
What are the key properties of 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate?
1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 292.27 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 7062297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).