1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone

C15H20F2N2O2S — CID 171143868

IUPAC1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone
SMILESCOCC1CC(F)(F)CN1C1CN(C(=O)Cc2ccsc2)C1
InChIInChI=1S/C15H20F2N2O2S/c1-21-8-12-5-15(16,17)10-19(12)13-6-18(7-13)14(20)4-11-2-3-22-9-11/h2-3,9,12-13H,4-8,10H2,1H3
InChIKeyOKUDURNMEZPFNS-UHFFFAOYSA-N
MW330.40 g/mol
LogP1.86
Rot. Bonds5

About 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone

1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 171143868) has the molecular formula C15H20F2N2O2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID171143868
Molecular FormulaC15H20F2N2O2S
Molecular Weight330.40 g/mol
Exact Mass330.12
IUPAC Name1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone
SMILESCOCC1CC(F)(F)CN1C1CN(C(=O)Cc2ccsc2)C1
InChIInChI=1S/C15H20F2N2O2S/c1-21-8-12-5-15(16,17)10-19(12)13-6-18(7-13)14(20)4-11-2-3-22-9-11/h2-3,9,12-13H,4-8,10H2,1H3
InChIKeyOKUDURNMEZPFNS-UHFFFAOYSA-N
XLogP1.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone (CID 171143868) is 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone is COCC1CC(F)(F)CN1C1CN(C(=O)Cc2ccsc2)C1.
What is the InChIKey of 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is OKUDURNMEZPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2S/c1-21-8-12-5-15(16,17)10-19(12)13-6-18(7-13)14(20)4-11-2-3-22-9-11/h2-3,9,12-13H,4-8,10H2,1H3.
What are the key properties of 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone?
1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 330.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 171143868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).