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

C14H18N2O4 — CID 63136944

IUPAC3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4/c1-14(13(17)18)7-2-8-15(10-14)9-11-3-5-12(6-4-11)16(19)20/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyJHLNKGVZOJBJBZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.28
Rot. Bonds4

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

3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 63136944) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID63136944
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4/c1-14(13(17)18)7-2-8-15(10-14)9-11-3-5-12(6-4-11)16(19)20/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyJHLNKGVZOJBJBZ-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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

1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 63137556
3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine
CID 59410283
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136232
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 104823891
1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068526
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59410316
2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849321
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
(3R)-1-ethyl-3-methylpiperidine-3-carboxylic acid
CID 26722586
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid (CID 63136944) is 3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is JHLNKGVZOJBJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(13(17)18)7-2-8-15(10-14)9-11-3-5-12(6-4-11)16(19)20/h3-6H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid?
3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63136944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).