(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H11F3N2O4 — CID 120951704

IUPAC(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncoc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H11F3N2O4/c1-5-8(20-4-15-5)9(17)16-2-6(10(18)19)7(3-16)11(12,13)14/h4,6-7H,2-3H2,1H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyIDJRCPJVRWWWEJ-RNFRBKRXSA-N
MW292.21 g/mol
LogP1.32
Rot. Bonds2

About (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951704) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951704
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncoc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H11F3N2O4/c1-5-8(20-4-15-5)9(17)16-2-6(10(18)19)7(3-16)11(12,13)14/h4,6-7H,2-3H2,1H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyIDJRCPJVRWWWEJ-RNFRBKRXSA-N
XLogP1.32
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Methoxymethyl)-N-methyl-1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-3-carboxamide
CID 110203571
(3R)-3,4,4-trimethyl-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-pyrrolidinol
CID 72864668
[(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68743438
trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium
CID 87558165
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 71494638
3,3,3-Trifluoro-2-methyl-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid
CID 81621099
2-[(4-Methyl-1,3-oxazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81621390
1-(2,4-Dimethyl-1,3-oxazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81622210
1-(4-Methyl-1,3-oxazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81622440
1-[(5-Methyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81952073
N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxamide
CID 103915428
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 107482514

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951704) is (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ncoc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IDJRCPJVRWWWEJ-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-5-8(20-4-15-5)9(17)16-2-6(10(18)19)7(3-16)11(12,13)14/h4,6-7H,2-3H2,1H3,(H,18,19)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).