1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid

C15H19N3O5 — CID 122009042

IUPAC1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC(NC(=O)N1CCC(C(=O)O)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-10(12-4-2-3-5-13(12)18(22)23)16-15(21)17-8-6-11(7-9-17)14(19)20/h2-5,10-11H,6-9H2,1H3,(H,16,21)(H,19,20)
InChIKeySGHMEZSIWZLTIO-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.16
Rot. Bonds4

About 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid

1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122009042) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122009042
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC(NC(=O)N1CCC(C(=O)O)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-10(12-4-2-3-5-13(12)18(22)23)16-15(21)17-8-6-11(7-9-17)14(19)20/h2-5,10-11H,6-9H2,1H3,(H,16,21)(H,19,20)
InChIKeySGHMEZSIWZLTIO-UHFFFAOYSA-N
XLogP2.16
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009052
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122013375
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122011951
propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
CID 55440151
4-[1-(2-nitrophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43748840
1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid
CID 122001930
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-ethyl-N-[1-(2-nitrophenyl)ethyl]piperidin-4-amine
CID 61039638

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid (CID 122009042) is 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid is CC(NC(=O)N1CCC(C(=O)O)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is SGHMEZSIWZLTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-10(12-4-2-3-5-13(12)18(22)23)16-15(21)17-8-6-11(7-9-17)14(19)20/h2-5,10-11H,6-9H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122009042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).