1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C14H21F2N3O3 — CID 110203181

IUPAC1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCc1noc([C@@H]2CC(F)(F)CN2C(=O)CC(C)(C)C)n1
InChIInChI=1S/C14H21F2N3O3/c1-13(2,3)6-11(20)19-8-14(15,16)5-9(19)12-17-10(7-21-4)18-22-12/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyVQPUGDBMEWRUEE-VIFPVBQESA-N
MW317.34 g/mol
LogP2.56
Rot. Bonds4

About 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110203181) has the molecular formula C14H21F2N3O3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110203181
Molecular FormulaC14H21F2N3O3
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCc1noc([C@@H]2CC(F)(F)CN2C(=O)CC(C)(C)C)n1
InChIInChI=1S/C14H21F2N3O3/c1-13(2,3)6-11(20)19-8-14(15,16)5-9(19)12-17-10(7-21-4)18-22-12/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyVQPUGDBMEWRUEE-VIFPVBQESA-N
XLogP2.56
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 110203181) is 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is COCc1noc([C@@H]2CC(F)(F)CN2C(=O)CC(C)(C)C)n1.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is VQPUGDBMEWRUEE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21F2N3O3/c1-13(2,3)6-11(20)19-8-14(15,16)5-9(19)12-17-10(7-21-4)18-22-12/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 317.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110203181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).