1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid

C14H17ClN2O4 — CID 63136232

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17ClN2O4/c1-14(13(18)19)5-2-6-16(9-14)8-10-3-4-11(15)7-12(10)17(20)21/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyMTMCBGYKCADPDR-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.93
Rot. Bonds4

About 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid

1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63136232) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63136232
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17ClN2O4/c1-14(13(18)19)5-2-6-16(9-14)8-10-3-4-11(15)7-12(10)17(20)21/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyMTMCBGYKCADPDR-UHFFFAOYSA-N
XLogP2.93
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.93
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'}

Analyze 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115874215
3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
CID 63136944
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 63137556
1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114077323
1-[(2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137295
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068526

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid (CID 63136232) is 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is MTMCBGYKCADPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(13(18)19)5-2-6-16(9-14)8-10-3-4-11(15)7-12(10)17(20)21/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63136232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).