(2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid

C22H27NO3 — CID 122125095

IUPAC(2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CN1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C22H27NO3/c1-15-7-4-5-8-19(15)17-10-11-21(26-3)18(13-17)14-23-12-6-9-20(16(23)2)22(24)25/h4-5,7-8,10-11,13,16,20H,6,9,12,14H2,1-3H3,(H,24,25)/t16-,20-/m0/s1
InChIKeyRIPGXRISPZTOLY-JXFKEZNVSA-N
MW353.46 g/mol
LogP4.36
Rot. Bonds5

About (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122125095) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122125095
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CN1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C22H27NO3/c1-15-7-4-5-8-19(15)17-10-11-21(26-3)18(13-17)14-23-12-6-9-20(16(23)2)22(24)25/h4-5,7-8,10-11,13,16,20H,6,9,12,14H2,1-3H3,(H,24,25)/t16-,20-/m0/s1
InChIKeyRIPGXRISPZTOLY-JXFKEZNVSA-N
XLogP4.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid (CID 122125095) is (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid is COc1ccc(-c2ccccc2C)cc1CN1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is RIPGXRISPZTOLY-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15-7-4-5-8-19(15)17-10-11-21(26-3)18(13-17)14-23-12-6-9-20(16(23)2)22(24)25/h4-5,7-8,10-11,13,16,20H,6,9,12,14H2,1-3H3,(H,24,25)/t16-,20-/m0/s1.
What are the key properties of (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).