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

C13H12F3N3O4 — CID 120953784

IUPAC(3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2nc(-c3ccco3)no2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3N3O4/c14-13(15,16)8-5-19(4-7(8)12(20)21)6-10-17-11(18-23-10)9-2-1-3-22-9/h1-3,7-8H,4-6H2,(H,20,21)/t7-,8-/m1/s1
InChIKeySENDXOJAZJKSSH-HTQZYQBOSA-N
MW331.25 g/mol
LogP2.02
Rot. Bonds4

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

(3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953784) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is (3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953784
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name(3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2nc(-c3ccco3)no2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3N3O4/c14-13(15,16)8-5-19(4-7(8)12(20)21)6-10-17-11(18-23-10)9-2-1-3-22-9/h1-3,7-8H,4-6H2,(H,20,21)/t7-,8-/m1/s1
InChIKeySENDXOJAZJKSSH-HTQZYQBOSA-N
XLogP2.02
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953932
3-(furan-2-yl)-5-[[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 37202045
[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylmorpholin-2-yl]methanol
CID 102935790
3-(furan-2-yl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
CID 51076543
[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 134019590
3-(furan-2-yl)-5-[(3-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 134019527
(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethylazepane-3,4-diol
CID 166294010
methyl 4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine-2-carboxylate
CID 78925869
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
CID 43052577
3,3,3-trifluoro-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 79789396
[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917768
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118931

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953784) is (3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2nc(-c3ccco3)no2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SENDXOJAZJKSSH-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c14-13(15,16)8-5-19(4-7(8)12(20)21)6-10-17-11(18-23-10)9-2-1-3-22-9/h1-3,7-8H,4-6H2,(H,20,21)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).