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

C13H15F3N2O4 — CID 120949153

IUPAC(3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H15F3N2O4/c1-6-8(7(2)22-17-6)3-11(19)18-4-9(12(20)21)10(5-18)13(14,15)16/h9-10H,3-5H2,1-2H3,(H,20,21)/t9-,10-/m1/s1
InChIKeyGSOVWYHTHHKEHS-NXEZZACHSA-N
MW320.27 g/mol
LogP1.56
Rot. Bonds3

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

(3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949153) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949153
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name(3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H15F3N2O4/c1-6-8(7(2)22-17-6)3-11(19)18-4-9(12(20)21)10(5-18)13(14,15)16/h9-10H,3-5H2,1-2H3,(H,20,21)/t9-,10-/m1/s1
InChIKeyGSOVWYHTHHKEHS-NXEZZACHSA-N
XLogP1.56
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949153) is (3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1noc(C)c1CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GSOVWYHTHHKEHS-NXEZZACHSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-6-8(7(2)22-17-6)3-11(19)18-4-9(12(20)21)10(5-18)13(14,15)16/h9-10H,3-5H2,1-2H3,(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 320.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).