tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate

C15H20F3N3O3 — CID 175252415

IUPACtert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C15H20F3N3O3/c1-5-8(9(19)11(22)23-13(2,3)4)10-20-12(24-21-10)14(6-7-14)15(16,17)18/h8,19H,5-7H2,1-4H3/b19-9-/t8-/m0/s1
InChIKeyHVYRITAIFWEXCH-NFAMBCEPSA-N
MW347.34 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate

tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate (PubChem CID 175252415) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate
PubChem CID175252415
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Nametert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C15H20F3N3O3/c1-5-8(9(19)11(22)23-13(2,3)4)10-20-12(24-21-10)14(6-7-14)15(16,17)18/h8,19H,5-7H2,1-4H3/b19-9-/t8-/m0/s1
InChIKeyHVYRITAIFWEXCH-NFAMBCEPSA-N
XLogP3.52
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate
CID 174534106
tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250569
tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate
CID 174666115
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 168837918
tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
CID 174705876
tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate
CID 174671208
3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 116703835
tert-butyl N-[3-[(3S)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 100668916
tert-butyl 2-imino-4-methylhexanoate
CID 175255771
tert-butyl N-[1-[5-[1-(dimethylamino)propyl]-1,2,4-oxadiazol-3-yl]cyclopentyl]carbamate
CID 86806594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate?
The IUPAC name of tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate (CID 175252415) is tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate.
What is the SMILES notation for tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate?
The canonical SMILES for tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate is [H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1noc(C2(C(F)(F)F)CC2)n1.
What is the InChIKey of tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate?
The InChIKey is HVYRITAIFWEXCH-NFAMBCEPSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-5-8(9(19)11(22)23-13(2,3)4)10-20-12(24-21-10)14(6-7-14)15(16,17)18/h8,19H,5-7H2,1-4H3/b19-9-/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate?
tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate has a molecular weight of 347.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate is sourced from PubChem (CID 175252415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).