3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid

C14H18N2O4 — CID 63136304

IUPAC3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4/c1-2-14(13(17)18)8-3-9-15(10-14)11-4-6-12(7-5-11)16(19)20/h4-7H,2-3,8-10H2,1H3,(H,17,18)
InChIKeyHIRWOBLGCXFNLE-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.68
Rot. Bonds4

About 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid

3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid (PubChem CID 63136304) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid
PubChem CID63136304
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4/c1-2-14(13(17)18)8-3-9-15(10-14)11-4-6-12(7-5-11)16(19)20/h4-7H,2-3,8-10H2,1H3,(H,17,18)
InChIKeyHIRWOBLGCXFNLE-UHFFFAOYSA-N
XLogP2.68
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 63126114
3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid
CID 63136353
1-(4-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165697
1-(4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136354
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
CID 63136387
5-(4-nitrophenyl)-5-azaspiro[2.5]octane
CID 133480921
1-(6-cyano-3-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 113320480
1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 79827542
3-ethyl-1-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 63147374
1-(4-cyanophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63136635

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid (CID 63136304) is 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid?
The InChIKey is HIRWOBLGCXFNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-14(13(17)18)8-3-9-15(10-14)11-4-6-12(7-5-11)16(19)20/h4-7H,2-3,8-10H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid?
3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63136304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).