1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid

C14H17ClN2O4 — CID 122121261

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H17ClN2O4/c1-9-4-11(14(18)19)8-16(6-9)7-10-5-12(17(20)21)2-3-13(10)15/h2-3,5,9,11H,4,6-8H2,1H3,(H,18,19)
InChIKeyIODFIBZGMODOSM-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.79
Rot. Bonds4

About 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid

1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121261) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121261
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H17ClN2O4/c1-9-4-11(14(18)19)8-16(6-9)7-10-5-12(17(20)21)2-3-13(10)15/h2-3,5,9,11H,4,6-8H2,1H3,(H,18,19)
InChIKeyIODFIBZGMODOSM-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125433
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125116
(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760519
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylpiperidine
CID 62329976
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 122121261) is 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IODFIBZGMODOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9-4-11(14(18)19)8-16(6-9)7-10-5-12(17(20)21)2-3-13(10)15/h2-3,5,9,11H,4,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).