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

C14H18F2N2O2S — CID 156610766

IUPAC[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone
SMILESCOCC1CC(F)(F)CN1C1CN(C(=O)c2cccs2)C1
InChIInChI=1S/C14H18F2N2O2S/c1-20-8-10-5-14(15,16)9-18(10)11-6-17(7-11)13(19)12-3-2-4-21-12/h2-4,10-11H,5-9H2,1H3
InChIKeyNWECXWQTMHTBCF-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.93
Rot. Bonds4

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

[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 156610766) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is [3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone
PubChem CID156610766
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone
SMILESCOCC1CC(F)(F)CN1C1CN(C(=O)c2cccs2)C1
InChIInChI=1S/C14H18F2N2O2S/c1-20-8-10-5-14(15,16)9-18(10)11-6-17(7-11)13(19)12-3-2-4-21-12/h2-4,10-11H,5-9H2,1H3
InChIKeyNWECXWQTMHTBCF-UHFFFAOYSA-N
XLogP1.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

l-Proline, N-(2-thienylcarbonyl)-, methyl ester
CID 531389
[(2S,4S)-4-fluoro-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110876012
{3-[ethyl(tetrahydro-2H-pyran-4-yl)amino]-1-azetanyl}(2-thienyl)methanone
CID 110197168
N-[2-[ethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 52361156
(5-methylthiophen-2-yl)-[(7S)-7-pyrrolidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 164641413
L-Proline, N-(thiophen-2-carbonyl)-, ethyl ester
CID 54941372
L-Proline, N-(thiophen-2-carbonyl)-, propyl ester
CID 86976880
L-Proline, N-(thiophen-2-carbonyl)-, hexyl ester
CID 86989695
L-Proline, N-(thiophen-2-carbonyl)-, butyl ester
CID 91704907
L-Proline, N-(thiophen-2-carbonyl)-, pentyl ester
CID 91704908
L-Proline, N-(thiophen-2-carbonyl)-, isobutyl ester
CID 91704909
1-[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 75436405

Frequently Asked Questions

What is the IUPAC name of [3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone (CID 156610766) is [3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone is COCC1CC(F)(F)CN1C1CN(C(=O)c2cccs2)C1.
What is the InChIKey of [3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NWECXWQTMHTBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c1-20-8-10-5-14(15,16)9-18(10)11-6-17(7-11)13(19)12-3-2-4-21-12/h2-4,10-11H,5-9H2,1H3.
What are the key properties of [3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone?
[3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 316.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 156610766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).