(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride

C12H18ClF2N3O2 — CID 162325601

IUPAC(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CC(F)(F)CN2)no1.Cl
InChIInChI=1S/C12H17F2N3O2.ClH/c1-11(2,3)8-4-9(17-19-8)16-10(18)7-5-12(13,14)6-15-7;/h4,7,15H,5-6H2,1-3H3,(H,16,17,18);1H/t7-;/m0./s1
InChIKeyZDRUIBYDLGYXCQ-FJXQXJEOSA-N
MW309.74 g/mol
LogP2.33
Rot. Bonds2

About (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride

(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 162325601) has the molecular formula C12H18ClF2N3O2 and a molecular weight of 309.74 g/mol. Its IUPAC name is (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID162325601
Molecular FormulaC12H18ClF2N3O2
Molecular Weight309.74 g/mol
Exact Mass309.11
IUPAC Name(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CC(F)(F)CN2)no1.Cl
InChIInChI=1S/C12H17F2N3O2.ClH/c1-11(2,3)8-4-9(17-19-8)16-10(18)7-5-12(13,14)6-15-7;/h4,7,15H,5-6H2,1-3H3,(H,16,17,18);1H/t7-;/m0./s1
InChIKeyZDRUIBYDLGYXCQ-FJXQXJEOSA-N
XLogP2.33
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride (CID 162325601) is (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride is CC(C)(C)c1cc(NC(=O)[C@@H]2CC(F)(F)CN2)no1.Cl.
What is the InChIKey of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is ZDRUIBYDLGYXCQ-FJXQXJEOSA-N. The full InChI is InChI=1S/C12H17F2N3O2.ClH/c1-11(2,3)8-4-9(17-19-8)16-10(18)7-5-12(13,14)6-15-7;/h4,7,15H,5-6H2,1-3H3,(H,16,17,18);1H/t7-;/m0./s1.
What are the key properties of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 309.74 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 162325601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).