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

C14H16N2O5 — CID 63133702

IUPAC3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N2O5/c1-14(13(18)19)6-3-7-15(9-14)12(17)10-4-2-5-11(8-10)16(20)21/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyPIUHHBMRROGFLO-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.92
Rot. Bonds3

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

3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid (PubChem CID 63133702) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
PubChem CID63133702
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N2O5/c1-14(13(18)19)6-3-7-15(9-14)12(17)10-4-2-5-11(8-10)16(20)21/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyPIUHHBMRROGFLO-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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

3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748
3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 63133663
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 63133997
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107813100
1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 115867016
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid (CID 63133702) is 3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is PIUHHBMRROGFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-14(13(18)19)6-3-7-15(9-14)12(17)10-4-2-5-11(8-10)16(20)21/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid?
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63133702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).