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

C15H18N2O5 — CID 82136214

IUPAC1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H18N2O5/c1-10(16-8-6-12(7-9-16)15(19)20)14(18)11-2-4-13(5-3-11)17(21)22/h2-5,10,12H,6-9H2,1H3,(H,19,20)
InChIKeyCKJDOJAZCWOBPP-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.96
Rot. Bonds5

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

1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (PubChem CID 82136214) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
PubChem CID82136214
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H18N2O5/c1-10(16-8-6-12(7-9-16)15(19)20)14(18)11-2-4-13(5-3-11)17(21)22/h2-5,10,12H,6-9H2,1H3,(H,19,20)
InChIKeyCKJDOJAZCWOBPP-UHFFFAOYSA-N
XLogP1.96
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.96
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

1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 82026436
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)propanamide
CID 18284057
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
2-(4-aminopiperidin-1-yl)-1-phenylpropan-1-one
CID 62031296
1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 84756724
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 62037525
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
2-[4-(4-nitrophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630643
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (CID 82136214) is 1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is CC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CKJDOJAZCWOBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-10(16-8-6-12(7-9-16)15(19)20)14(18)11-2-4-13(5-3-11)17(21)22/h2-5,10,12H,6-9H2,1H3,(H,19,20).
What are the key properties of 1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82136214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).