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

C17H21NO6 — CID 122116551

IUPAC(2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)COc1cccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C17H21NO6/c1-11-14(17(21)22)7-4-8-18(11)16(20)12-5-3-6-13(9-12)24-10-15(19)23-2/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyIRHNOKMUSHHMME-FZMZJTMJSA-N
MW335.36 g/mol
LogP1.56
Rot. Bonds5

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

(2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116551) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116551
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)COc1cccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C17H21NO6/c1-11-14(17(21)22)7-4-8-18(11)16(20)12-5-3-6-13(9-12)24-10-15(19)23-2/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyIRHNOKMUSHHMME-FZMZJTMJSA-N
XLogP1.56
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114832
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116816
2-[3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)phenoxy]acetic acid
CID 119186874
(3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651084
(2R,3R)-2-methyl-1-(2-phenylmethoxypyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 122116549
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
(2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115413
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 119650920
(2R)-1-[2-(3-acetylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370741
(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116519

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid (CID 122116551) is (2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid is COC(=O)COc1cccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1.
What is the InChIKey of (2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is IRHNOKMUSHHMME-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H21NO6/c1-11-14(17(21)22)7-4-8-18(11)16(20)12-5-3-6-13(9-12)24-10-15(19)23-2/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,21,22)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).