(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid

C13H16ClNO2 — CID 10824789

IUPAC(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyVZRKPBMFNYPIGP-NEPJUHHUSA-N
MW253.73 g/mol
LogP2.46
Rot. Bonds2

About (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid

(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid (PubChem CID 10824789) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
PubChem CID10824789
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyVZRKPBMFNYPIGP-NEPJUHHUSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10076847
[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
CID 22649568
2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]-N,N-dimethylacetamide
CID 11471946
[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl] methyl carbonate
CID 68807567
2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide
CID 11301852
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 67357441
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920
(1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 70153903
2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]ethanol
CID 11594586
(4R)-4-(4-chlorophenyl)-1-methyl-3-propan-2-ylpiperidine
CID 70966986
(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
2-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfinyl]-N-hydroxyacetamide
CID 11382361

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid (CID 10824789) is (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid?
The InChIKey is VZRKPBMFNYPIGP-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid?
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 10824789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).