(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C14H22N2O3 — CID 72917967

IUPAC(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CN1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C14H22N2O3/c1-8(2)11-5-16(7-13(11)14(17)18)6-12-9(3)15-19-10(12)4/h8,11,13H,5-7H2,1-4H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyIMIQAQPYWGPIRN-WCQYABFASA-N
MW266.34 g/mol
LogP2.08
Rot. Bonds4

About (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72917967) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72917967
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CN1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C14H22N2O3/c1-8(2)11-5-16(7-13(11)14(17)18)6-12-9(3)15-19-10(12)4/h8,11,13H,5-7H2,1-4H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyIMIQAQPYWGPIRN-WCQYABFASA-N
XLogP2.08
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

8-[(3,5-Dimethylisoxazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72924565
4-[[2-(Cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 118742465
4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 127021780
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 176432327
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708565
3-Fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258234
1-[2-(3,5-Dimethyl-1,2-oxazol-4-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258455
1-(3,5-Dimethyl-1,2-oxazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259620
(3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949152
(3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949153
(3S,4S)-1-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949293
(3S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950065

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72917967) is (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1noc(C)c1CN1C[C@@H](C(=O)O)[C@H](C(C)C)C1.
What is the InChIKey of (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is IMIQAQPYWGPIRN-WCQYABFASA-N. The full InChI is InChI=1S/C14H22N2O3/c1-8(2)11-5-16(7-13(11)14(17)18)6-12-9(3)15-19-10(12)4/h8,11,13H,5-7H2,1-4H3,(H,17,18)/t11-,13+/m0/s1.
What are the key properties of (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72917967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).