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

C14H13F3N2O4 — CID 120953932

IUPAC(3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cc(-c3ccco3)on2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c15-14(16,17)10-7-19(6-9(10)13(20)21)5-8-4-12(23-18-8)11-2-1-3-22-11/h1-4,9-10H,5-7H2,(H,20,21)/t9-,10-/m1/s1
InChIKeyFVKVTGFKYRRUDY-NXEZZACHSA-N
MW330.26 g/mol
LogP2.63
Rot. Bonds4

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

(3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953932) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is (3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953932
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name(3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cc(-c3ccco3)on2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c15-14(16,17)10-7-19(6-9(10)13(20)21)5-8-4-12(23-18-8)11-2-1-3-22-11/h1-4,9-10H,5-7H2,(H,20,21)/t9-,10-/m1/s1
InChIKeyFVKVTGFKYRRUDY-NXEZZACHSA-N
XLogP2.63
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953932) is (3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cc(-c3ccco3)on2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FVKVTGFKYRRUDY-NXEZZACHSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c15-14(16,17)10-7-19(6-9(10)13(20)21)5-8-4-12(23-18-8)11-2-1-3-22-11/h1-4,9-10H,5-7H2,(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 330.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).