(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C18H18FNO5 — CID 7576658

IUPAC(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1F
InChIInChI=1S/C18H18FNO5/c1-23-16-5-4-12(7-15(16)19)11-25-18(22)13-8-17(21)20(9-13)10-14-3-2-6-24-14/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyIBINADHVJYEMAA-ZDUSSCGKSA-N
MW347.34 g/mol
LogP2.52
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7576658) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7576658
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1F
InChIInChI=1S/C18H18FNO5/c1-23-16-5-4-12(7-15(16)19)11-25-18(22)13-8-17(21)20(9-13)10-14-3-2-6-24-14/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyIBINADHVJYEMAA-ZDUSSCGKSA-N
XLogP2.52
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dichlorophenyl)methyl (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7577913
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 55958505
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578688
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7579265
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634459
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725361
1-(furan-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2998321
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7891959
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576643
dimethyl 5-amino-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2571589

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 7576658) is (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IBINADHVJYEMAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-23-16-5-4-12(7-15(16)19)11-25-18(22)13-8-17(21)20(9-13)10-14-3-2-6-24-14/h2-7,13H,8-11H2,1H3/t13-/m0/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7576658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).