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

C14H17ClN2O4 — CID 104598857

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-14(13(18)19)6-2-3-7-16(14)9-10-8-11(15)4-5-12(10)17(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyHMOOKRVPUQTLFU-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.08
Rot. Bonds4

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

1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104598857) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104598857
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-14(13(18)19)6-2-3-7-16(14)9-10-8-11(15)4-5-12(10)17(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyHMOOKRVPUQTLFU-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107350130
1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
CID 79555522
1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 113431096
1-[(5-chloro-2-nitrophenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305464
1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 114454983
1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 102616851
[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771340
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136232
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79871366
1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 2846133

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid (CID 104598857) is 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is HMOOKRVPUQTLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(13(18)19)6-2-3-7-16(14)9-10-8-11(15)4-5-12(10)17(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104598857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).