(3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one

C15H20F2N2O3 — CID 96525253

IUPAC(3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(OC)cc(N2CC[C@H](N(C)CC(F)F)C2=O)c1
InChIInChI=1S/C15H20F2N2O3/c1-18(9-14(16)17)13-4-5-19(15(13)20)10-6-11(21-2)8-12(7-10)22-3/h6-8,13-14H,4-5,9H2,1-3H3/t13-/m0/s1
InChIKeyUDBDJAAFIRXEEB-ZDUSSCGKSA-N
MW314.33 g/mol
LogP2.01
Rot. Bonds6

About (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one

(3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one (PubChem CID 96525253) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
PubChem CID96525253
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(OC)cc(N2CC[C@H](N(C)CC(F)F)C2=O)c1
InChIInChI=1S/C15H20F2N2O3/c1-18(9-14(16)17)13-4-5-19(15(13)20)10-6-11(21-2)8-12(7-10)22-3/h6-8,13-14H,4-5,9H2,1-3H3/t13-/m0/s1
InChIKeyUDBDJAAFIRXEEB-ZDUSSCGKSA-N
XLogP2.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one (CID 96525253) is (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one is COc1cc(OC)cc(N2CC[C@H](N(C)CC(F)F)C2=O)c1.
What is the InChIKey of (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is UDBDJAAFIRXEEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-18(9-14(16)17)13-4-5-19(15(13)20)10-6-11(21-2)8-12(7-10)22-3/h6-8,13-14H,4-5,9H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one?
(3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 314.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 96525253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).