3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid

C13H17ClN2O2 — CID 95362363

IUPAC3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CCCCN1c1c(N)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-8-4-2-3-5-16(8)12-10(14)6-9(13(17)18)7-11(12)15/h6-8H,2-5,15H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyZHDOAZHIEYFETA-MRVPVSSYSA-N
MW268.74 g/mol
LogP3.00
Rot. Bonds2

About 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid

3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid (PubChem CID 95362363) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid
PubChem CID95362363
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CCCCN1c1c(N)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-8-4-2-3-5-16(8)12-10(14)6-9(13(17)18)7-11(12)15/h6-8H,2-5,15H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyZHDOAZHIEYFETA-MRVPVSSYSA-N
XLogP3.00
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate
CID 95362359
5-amino-3-chloro-2-(2-methylpiperidin-1-yl)benzamide
CID 107192408
5-chloro-6-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 43187330
3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94068311
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003
3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
CID 100803025
2-chloro-6-(2-methylpyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 60973947
3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94671621
propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate
CID 56773008
N-[4-amino-2-chloro-5-(2-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide
CID 50881555
N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3,4-dichlorobenzamide
CID 100805509
(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114069561

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid (CID 95362363) is 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid is C[C@@H]1CCCCN1c1c(N)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid?
The InChIKey is ZHDOAZHIEYFETA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8-4-2-3-5-16(8)12-10(14)6-9(13(17)18)7-11(12)15/h6-8H,2-5,15H2,1H3,(H,17,18)/t8-/m1/s1.
What are the key properties of 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid?
3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid has a molecular weight of 268.74 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 95362363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).