(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H21F3N4O4 — CID 122004427

IUPAC(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C15H21F3N4O4/c1-7(10-20-12(21-26-10)14(2,3)4)19-13(25)22-5-8(11(23)24)9(6-22)15(16,17)18/h7-9H,5-6H2,1-4H3,(H,19,25)(H,23,24)/t7?,8-,9-/m1/s1
InChIKeyZTKGGZBNTGXZIP-CFCGPWAMSA-N
MW378.35 g/mol
LogP2.33
Rot. Bonds3

About (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122004427) has the molecular formula C15H21F3N4O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122004427
Molecular FormulaC15H21F3N4O4
Molecular Weight378.35 g/mol
Exact Mass378.15
IUPAC Name(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C15H21F3N4O4/c1-7(10-20-12(21-26-10)14(2,3)4)19-13(25)22-5-8(11(23)24)9(6-22)15(16,17)18/h7-9H,5-6H2,1-4H3,(H,19,25)(H,23,24)/t7?,8-,9-/m1/s1
InChIKeyZTKGGZBNTGXZIP-CFCGPWAMSA-N
XLogP2.33
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119041
cis-(1S,2R)-2-[[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119043
N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(cyclobutanecarbonylamino)azetidine-1-carboxamide
CID 124620918
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
(3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003063
(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006794
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732
(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004591
N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1H-indol-4-yl)piperazine-1-carboxamide
CID 126836135
(2R)-2-amino-N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide;hydrochloride
CID 119342865

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122004427) is (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1nc(C(C)(C)C)no1.
What is the InChIKey of (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZTKGGZBNTGXZIP-CFCGPWAMSA-N. The full InChI is InChI=1S/C15H21F3N4O4/c1-7(10-20-12(21-26-10)14(2,3)4)19-13(25)22-5-8(11(23)24)9(6-22)15(16,17)18/h7-9H,5-6H2,1-4H3,(H,19,25)(H,23,24)/t7?,8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 378.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).