(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid

C22H25NO4 — CID 122116816

IUPAC(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccccc1-c1cccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C22H25NO4/c1-3-27-20-12-5-4-10-19(20)16-8-6-9-17(14-16)21(24)23-13-7-11-18(15(23)2)22(25)26/h4-6,8-10,12,14-15,18H,3,7,11,13H2,1-2H3,(H,25,26)/t15-,18-/m0/s1
InChIKeyPEBYAGDTWMENID-YJBOKZPZSA-N
MW367.45 g/mol
LogP4.08
Rot. Bonds5

About (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116816) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116816
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccccc1-c1cccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C22H25NO4/c1-3-27-20-12-5-4-10-19(20)16-8-6-9-17(14-16)21(24)23-13-7-11-18(15(23)2)22(25)26/h4-6,8-10,12,14-15,18H,3,7,11,13H2,1-2H3,(H,25,26)/t15-,18-/m0/s1
InChIKeyPEBYAGDTWMENID-YJBOKZPZSA-N
XLogP4.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520688
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529326
(2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116551
(2R,3R)-1-(1H-indole-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116493
(2R,3R)-2-methyl-1-(2-phenylmethoxypyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 122116549
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(2-methylsulfanylphenyl)phenyl]methanone
CID 118779278
2-[cyclopropyl-[3-(2-ethoxyphenyl)benzoyl]amino]acetic acid
CID 120517664
(2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115413
(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
2-fluoro-6-[3-[(2S)-2-propylpyrrolidine-1-carbonyl]phenyl]benzamide
CID 126434887
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid (CID 122116816) is (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid is CCOc1ccccc1-c1cccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1.
What is the InChIKey of (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is PEBYAGDTWMENID-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-27-20-12-5-4-10-19(20)16-8-6-9-17(14-16)21(24)23-13-7-11-18(15(23)2)22(25)26/h4-6,8-10,12,14-15,18H,3,7,11,13H2,1-2H3,(H,25,26)/t15-,18-/m0/s1.
What are the key properties of (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).