(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

C14H14FNO3 — CID 109375484

IUPAC(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCCC2=O)c(F)c1
InChIInChI=1S/C14H14FNO3/c15-12-8-10(4-6-14(18)19)3-5-11(12)9-16-7-1-2-13(16)17/h3-6,8H,1-2,7,9H2,(H,18,19)/b6-4+
InChIKeyTVAGLFNOVPCCRW-GQCTYLIASA-N
MW263.27 g/mol
LogP2.05
Rot. Bonds4

About (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 109375484) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID109375484
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCCC2=O)c(F)c1
InChIInChI=1S/C14H14FNO3/c15-12-8-10(4-6-14(18)19)3-5-11(12)9-16-7-1-2-13(16)17/h3-6,8H,1-2,7,9H2,(H,18,19)/b6-4+
InChIKeyTVAGLFNOVPCCRW-GQCTYLIASA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 109375484) is (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CN2CCCC2=O)c(F)c1.
What is the InChIKey of (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is TVAGLFNOVPCCRW-GQCTYLIASA-N. The full InChI is InChI=1S/C14H14FNO3/c15-12-8-10(4-6-14(18)19)3-5-11(12)9-16-7-1-2-13(16)17/h3-6,8H,1-2,7,9H2,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).