1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid

C15H18N2O5 — CID 93213304

IUPAC1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
SMILESO=C(CCN1CCC(C(=O)O)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O5/c18-14(11-1-3-13(4-2-11)17(21)22)7-10-16-8-5-12(6-9-16)15(19)20/h1-4,12H,5-10H2,(H,19,20)
InChIKeyKMOYUKCDFXXFBH-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.96
Rot. Bonds6

About 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid

1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid (PubChem CID 93213304) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
PubChem CID93213304
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
SMILESO=C(CCN1CCC(C(=O)O)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O5/c18-14(11-1-3-13(4-2-11)17(21)22)7-10-16-8-5-12(6-9-16)15(19)20/h1-4,12H,5-10H2,(H,19,20)
InChIKeyKMOYUKCDFXXFBH-UHFFFAOYSA-N
XLogP1.96
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 110830160
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907912
3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
CID 10118742
1-[1-(4-nitrophenyl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 82136214
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10161778
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
CID 10161777
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
3-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10116422
[1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone
CID 10516798
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid (CID 93213304) is 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid is O=C(CCN1CCC(C(=O)O)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid?
The InChIKey is KMOYUKCDFXXFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14(11-1-3-13(4-2-11)17(21)22)7-10-16-8-5-12(6-9-16)15(19)20/h1-4,12H,5-10H2,(H,19,20).
What are the key properties of 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid?
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 93213304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).