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

C14H18N2O4 — CID 63126114

IUPAC4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N2O4/c1-2-14(13(17)18)7-9-15(10-8-14)11-3-5-12(6-4-11)16(19)20/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyYWAWBKHYHROHDS-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.68
Rot. Bonds4

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

4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid (PubChem CID 63126114) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
PubChem CID63126114
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N2O4/c1-2-14(13(17)18)7-9-15(10-8-14)11-3-5-12(6-4-11)16(19)20/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyYWAWBKHYHROHDS-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

3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid
CID 63136304
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
4-ethyl-1-(4-nitrophenyl)-1,4λ5-azaphosphinane 4-oxide
CID 58071323
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
3-ethyl-1-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 63147374
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
cadmium;[4-fluoro-1-(4-nitrophenyl)piperidin-4-yl]methyl-(2,2,2-trifluoroacetyl)azanide
CID 177240292
1-(4-cyanophenyl)-4-propylpiperidine-4-carboxylic acid
CID 63126259
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid
CID 103554602

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid (CID 63126114) is 4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid?
The InChIKey is YWAWBKHYHROHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-14(13(17)18)7-9-15(10-8-14)11-3-5-12(6-4-11)16(19)20/h3-6H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid?
4-ethyl-1-(4-nitrophenyl)piperidine-4-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 4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63126114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).