[(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate

C21H25F3N4O4 — CID 140522045

IUPAC[(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate
SMILESCC(C)(C)c1noc([C@@H]2CCCN2C(=O)C(OC=O)[C@H](N)Cc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C21H25F3N4O4/c1-21(2,3)20-26-18(32-27-20)16-5-4-6-28(16)19(30)17(31-10-29)15(25)8-11-7-13(23)14(24)9-12(11)22/h7,9-10,15-17H,4-6,8,25H2,1-3H3/t15-,16+,17?/m1/s1
InChIKeyBGPLFPGLDVSHRT-GARXDOFDSA-N
MW454.45 g/mol
LogP2.56
Rot. Bonds7

About [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate

[(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate (PubChem CID 140522045) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate.

Molecular Properties

Compound Name[(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate
PubChem CID140522045
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name[(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate
SMILESCC(C)(C)c1noc([C@@H]2CCCN2C(=O)C(OC=O)[C@H](N)Cc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C21H25F3N4O4/c1-21(2,3)20-26-18(32-27-20)16-5-4-6-28(16)19(30)17(31-10-29)15(25)8-11-7-13(23)14(24)9-12(11)22/h7,9-10,15-17H,4-6,8,25H2,1-3H3/t15-,16+,17?/m1/s1
InChIKeyBGPLFPGLDVSHRT-GARXDOFDSA-N
XLogP2.56
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
The IUPAC name of [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate (CID 140522045) is [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate.
What is the SMILES notation for [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
The canonical SMILES for [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate is CC(C)(C)c1noc([C@@H]2CCCN2C(=O)C(OC=O)[C@H](N)Cc2cc(F)c(F)cc2F)n1.
What is the InChIKey of [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
The InChIKey is BGPLFPGLDVSHRT-GARXDOFDSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-21(2,3)20-26-18(32-27-20)16-5-4-6-28(16)19(30)17(31-10-29)15(25)8-11-7-13(23)14(24)9-12(11)22/h7,9-10,15-17H,4-6,8,25H2,1-3H3/t15-,16+,17?/m1/s1.
What are the key properties of [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
[(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate has a molecular weight of 454.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate is sourced from PubChem (CID 140522045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).