1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H15F3N2O3 — CID 63708565

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O3/c1-7-9(8(2)20-16-7)5-17-4-3-11(6-17,10(18)19)12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyANVAFEUJVDIFCJ-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.13
Rot. Bonds3

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708565) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708565
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O3/c1-7-9(8(2)20-16-7)5-17-4-3-11(6-17,10(18)19)12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyANVAFEUJVDIFCJ-UHFFFAOYSA-N
XLogP2.13
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72917967
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
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856315
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62490425
1-[(3-Methyl-1,2-oxazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708737
1-[(5-Methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709107
1-(3,5-Dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709785
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709869
2,2,2-trifluoroethyl N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate
CID 65173678
2-[(3,5-Dimethylisoxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72885206
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 79231873

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708565) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1noc(C)c1CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ANVAFEUJVDIFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-7-9(8(2)20-16-7)5-17-4-3-11(6-17,10(18)19)12(13,14)15/h3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).