(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C13H18N2O4 — CID 95020300

IUPAC(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CC(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C13H18N2O4/c1-8-10(9(2)19-14-8)6-11(16)15-5-4-13(3,7-15)12(17)18/h4-7H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeySEAYIAGWVRLBNR-ZDUSSCGKSA-N
MW266.30 g/mol
LogP1.16
Rot. Bonds3

About (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 95020300) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID95020300
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CC(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C13H18N2O4/c1-8-10(9(2)19-14-8)6-11(16)15-5-4-13(3,7-15)12(17)18/h4-7H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeySEAYIAGWVRLBNR-ZDUSSCGKSA-N
XLogP1.16
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-methyl-1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 124693915
1-[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 124999041
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
(3R)-1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129415120
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 56911887
1-(4-cyclopropylidenepiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 121184167
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 78996821
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 154741195
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727206
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83075805
2-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]azetidin-3-yl]propanoic acid
CID 116681238
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]ethanone
CID 164688914

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 95020300) is (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1noc(C)c1CC(=O)N1CC[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SEAYIAGWVRLBNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-10(9(2)19-14-8)6-11(16)15-5-4-13(3,7-15)12(17)18/h4-7H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95020300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).