(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone

C13H16FNO3 — CID 64867881

IUPAC(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone
SMILESCOc1cc(F)c(C(=O)C2CCCN2)cc1OC
InChIInChI=1S/C13H16FNO3/c1-17-11-6-8(9(14)7-12(11)18-2)13(16)10-4-3-5-15-10/h6-7,10,15H,3-5H2,1-2H3
InChIKeyWXMIYMLGEMXTAD-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.78
Rot. Bonds4

About (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone

(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone (PubChem CID 64867881) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone
PubChem CID64867881
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone
SMILESCOc1cc(F)c(C(=O)C2CCCN2)cc1OC
InChIInChI=1S/C13H16FNO3/c1-17-11-6-8(9(14)7-12(11)18-2)13(16)10-4-3-5-15-10/h6-7,10,15H,3-5H2,1-2H3
InChIKeyWXMIYMLGEMXTAD-UHFFFAOYSA-N
XLogP1.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-iodo-2-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 64866160
(4-methoxy-2,5-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82049099
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82049737
(4-methoxy-2,3-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82290167
2-fluoro-4,5-dimethoxy-N-(2-methylpiperidin-3-yl)benzamide;hydrochloride
CID 120576347
(2-ethoxy-5-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 82551437
(2-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 89281976
(2-methoxy-3,5-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82290165
cyclopentyl-(2,5-difluoro-4-methoxyphenyl)methanone
CID 82647770
(2,2-dimethylcyclopentyl)-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 107176525
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]piperidine-2-carboxamide
CID 119324627
(3-methoxy-4-propan-2-yloxyphenyl)-pyrrolidin-2-ylmethanone
CID 82552949

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone?
The IUPAC name of (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone (CID 64867881) is (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone.
What is the SMILES notation for (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone?
The canonical SMILES for (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone is COc1cc(F)c(C(=O)C2CCCN2)cc1OC.
What is the InChIKey of (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone?
The InChIKey is WXMIYMLGEMXTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-17-11-6-8(9(14)7-12(11)18-2)13(16)10-4-3-5-15-10/h6-7,10,15H,3-5H2,1-2H3.
What are the key properties of (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone?
(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone has a molecular weight of 253.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 64867881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).