5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid

C14H16N2O5 — CID 122119619

IUPAC5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16N2O5/c1-9-6-11(14(18)19)8-15(7-9)13(17)10-2-4-12(5-3-10)16(20)21/h2-5,9,11H,6-8H2,1H3,(H,18,19)
InChIKeyJUKDOOVIXNIIIT-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.78
Rot. Bonds3

About 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid

5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid (PubChem CID 122119619) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
PubChem CID122119619
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16N2O5/c1-9-6-11(14(18)19)8-15(7-9)13(17)10-2-4-12(5-3-10)16(20)21/h2-5,9,11H,6-8H2,1H3,(H,18,19)
InChIKeyJUKDOOVIXNIIIT-UHFFFAOYSA-N
XLogP1.78
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
5-methyl-1-[4-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119085
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117089
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-[4-(carbamoylamino)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119371
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
CID 4520790
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119652
1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117138
(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
CID 119592233

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid (CID 122119619) is 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is JUKDOOVIXNIIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-6-11(14(18)19)8-15(7-9)13(17)10-2-4-12(5-3-10)16(20)21/h2-5,9,11H,6-8H2,1H3,(H,18,19).
What are the key properties of 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid?
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122119619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).