methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate

C14H13F2NO5 — CID 168693295

IUPACmethyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1cc(N2CC(C(=O)OC)CC2=O)c(F)cc1F
InChIInChI=1S/C14H13F2NO5/c1-21-13(19)7-3-12(18)17(6-7)11-4-8(14(20)22-2)9(15)5-10(11)16/h4-5,7H,3,6H2,1-2H3
InChIKeyNWQULMOUONXHCT-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.28
Rot. Bonds3

About methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693295) has the molecular formula C14H13F2NO5 and a molecular weight of 313.26 g/mol. Its IUPAC name is methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693295
Molecular FormulaC14H13F2NO5
Molecular Weight313.26 g/mol
Exact Mass313.08
IUPAC Namemethyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1cc(N2CC(C(=O)OC)CC2=O)c(F)cc1F
InChIInChI=1S/C14H13F2NO5/c1-21-13(19)7-3-12(18)17(6-7)11-4-8(14(20)22-2)9(15)5-10(11)16/h4-5,7H,3,6H2,1-2H3
InChIKeyNWQULMOUONXHCT-UHFFFAOYSA-N
XLogP1.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
methyl 1-(5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693467
5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168697665
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695276
methyl 1-(3-methoxy-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693335
2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694468
methyl 1-(6-fluoro-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693863

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 168693295) is methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)c1cc(N2CC(C(=O)OC)CC2=O)c(F)cc1F.
What is the InChIKey of methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NWQULMOUONXHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO5/c1-21-13(19)7-3-12(18)17(6-7)11-4-8(14(20)22-2)9(15)5-10(11)16/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 313.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).