[2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H17F2N3O3 — CID 167952435

IUPAC[2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1oc(C2CNC2)nc1C(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C13H17F2N3O3/c1-7-10(17-11(21-7)8-3-16-4-8)12(20)18-6-13(14,15)2-9(18)5-19/h8-9,16,19H,2-6H2,1H3/t9-/m0/s1
InChIKeyRLXOZVSRXKWFHV-VIFPVBQESA-N
MW301.29 g/mol
LogP0.51
Rot. Bonds3

About [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 167952435) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID167952435
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name[2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1oc(C2CNC2)nc1C(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C13H17F2N3O3/c1-7-10(17-11(21-7)8-3-16-4-8)12(20)18-6-13(14,15)2-9(18)5-19/h8-9,16,19H,2-6H2,1H3/t9-/m0/s1
InChIKeyRLXOZVSRXKWFHV-VIFPVBQESA-N
XLogP0.51
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-yl-1,3-oxazole-4-carboxamide
CID 53195191
(2,5-dimethyl-1,3-oxazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 136582247
[2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 167952434
(2S)-N-((1R)-1-{4-[(4,4-difluoro-1-piperidinyl)carbonyl]-5-methyl-1,3-oxazol-2-yl}-2-methylpropyl)tetrahydro-2-furancarboxamide
CID 171915966
tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 10716550
N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-isopropyl-5-methyl-1,3-oxazole-4-carboxamide
CID 53195225
2-cyclobutyl-5-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 53195282
2-cyclobutyl-5-methyl-N-(3-pyrrolidin-1-ylbutyl)-1,3-oxazole-4-carboxamide
CID 53195361
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-methyl-2-propan-2-yl-1,3-oxazole-4-carboxamide
CID 95112779
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-methyl-2-propan-2-yl-1,3-oxazole-4-carboxamide
CID 95112780
N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 109893557
tert-butyl (3R,4R)-3-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate
CID 121582639

Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 167952435) is [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1oc(C2CNC2)nc1C(=O)N1CC(F)(F)C[C@H]1CO.
What is the InChIKey of [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RLXOZVSRXKWFHV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-7-10(17-11(21-7)8-3-16-4-8)12(20)18-6-13(14,15)2-9(18)5-19/h8-9,16,19H,2-6H2,1H3/t9-/m0/s1.
What are the key properties of [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 301.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-3-yl)-5-methyl-1,3-oxazol-4-yl]-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167952435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).