(2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid

C13H17NO2 — CID 67820250

IUPAC(2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid
SMILESCN1CCC[C@@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-14-9-5-8-11(13(15)16)12(14)10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyJBCUFQHVBICSKH-VXGBXAGGSA-N
MW219.28 g/mol
LogP2.15
Rot. Bonds2

About (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid

(2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid (PubChem CID 67820250) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid
PubChem CID67820250
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid
SMILESCN1CCC[C@@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-14-9-5-8-11(13(15)16)12(14)10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyJBCUFQHVBICSKH-VXGBXAGGSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-2-phenylpyrrolidine-3-carboxylic acid
CID 71778186
1-methyl-2-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122360453
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
CID 91342907
(2S,3S)-1,3-dimethyl-2-phenylpiperidine
CID 97355849
2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 83841819
3-(2,3-dichlorophenyl)-3-methyl-1-(1-methyl-2-phenylpiperidin-3-yl)butan-1-one
CID 147859534
(2R,3R)-1,2-dimethyl-3-phenylpiperidine
CID 97355864
phenyl 1-methylpyrrolidine-2-carboxylate
CID 57101862
1-(1-methylpyrrolidin-2-yl)-2-phenylethanone
CID 129033929
trans-(2S,3S)-1,4,7,10-tetramethyl-2,3-diphenyl-1,4,7,10-tetrazacyclododecane
CID 10667503
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid (CID 67820250) is (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid is CN1CCC[C@@H](C(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid?
The InChIKey is JBCUFQHVBICSKH-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-9-5-8-11(13(15)16)12(14)10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid?
(2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-methyl-2-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 67820250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).