tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate

C21H22F2N4O4 — CID 155711954

IUPACtert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)C[C@H]1C(F)F
InChIInChI=1S/C21H22F2N4O4/c1-21(2,3)31-20(29)27-11-14(8-15(27)17(22)23)26-18(28)19-25-10-16(30-19)13-6-4-5-12(7-13)9-24/h4-7,10,14-15,17H,8,11H2,1-3H3,(H,26,28)/t14-,15+/m1/s1
InChIKeyFXDULWITHKJGKX-CABCVRRESA-N
MW432.43 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 155711954) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate
PubChem CID155711954
Molecular FormulaC21H22F2N4O4
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Nametert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)C[C@H]1C(F)F
InChIInChI=1S/C21H22F2N4O4/c1-21(2,3)31-20(29)27-11-14(8-15(27)17(22)23)26-18(28)19-25-10-16(30-19)13-6-4-5-12(7-13)9-24/h4-7,10,14-15,17H,8,11H2,1-3H3,(H,26,28)/t14-,15+/m1/s1
InChIKeyFXDULWITHKJGKX-CABCVRRESA-N
XLogP3.59
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate (CID 155711954) is tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)C[C@H]1C(F)F.
What is the InChIKey of tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is FXDULWITHKJGKX-CABCVRRESA-N. The full InChI is InChI=1S/C21H22F2N4O4/c1-21(2,3)31-20(29)27-11-14(8-15(27)17(22)23)26-18(28)19-25-10-16(30-19)13-6-4-5-12(7-13)9-24/h4-7,10,14-15,17H,8,11H2,1-3H3,(H,26,28)/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155711954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).