(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid

C17H23NO3 — CID 122115329

IUPAC(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)N1CCC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C17H23NO3/c1-12-6-3-4-7-14(12)9-10-16(19)18-11-5-8-15(13(18)2)17(20)21/h3-4,6-7,13,15H,5,8-11H2,1-2H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyBIOAYRLPGKRYTH-UKRRQHHQSA-N
MW289.37 g/mol
LogP2.64
Rot. Bonds4

About (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 122115329) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID122115329
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)N1CCC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C17H23NO3/c1-12-6-3-4-7-14(12)9-10-16(19)18-11-5-8-15(13(18)2)17(20)21/h3-4,6-7,13,15H,5,8-11H2,1-2H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyBIOAYRLPGKRYTH-UKRRQHHQSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
CID 122115714
1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639223
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
(2R,3R)-1-[3-(benzenesulfonamido)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114835
(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 122115197
2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812084
2-(2-methylphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 110728198

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid (CID 122115329) is (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid is Cc1ccccc1CCC(=O)N1CCC[C@@H](C(=O)O)[C@H]1C.
What is the InChIKey of (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is BIOAYRLPGKRYTH-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-6-3-4-7-14(12)9-10-16(19)18-11-5-8-15(13(18)2)17(20)21/h3-4,6-7,13,15H,5,8-11H2,1-2H3,(H,20,21)/t13-,15-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).