methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C13H14FNO3 — CID 42881896

IUPACmethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO3/c1-18-13(17)10-6-12(16)15(8-10)7-9-2-4-11(14)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyPEFRKIAHTKYYKV-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.35
Rot. Bonds3

About methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 42881896) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID42881896
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO3/c1-18-13(17)10-6-12(16)15(8-10)7-9-2-4-11(14)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyPEFRKIAHTKYYKV-UHFFFAOYSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 50873960
N-methoxymethanamine;methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 123682959
methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 154854179
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694327
(3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
CID 125126392
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183565

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 42881896) is methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PEFRKIAHTKYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-18-13(17)10-6-12(16)15(8-10)7-9-2-4-11(14)5-3-9/h2-5,10H,6-8H2,1H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 42881896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).