(E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid

C13H14FNO2 — CID 66519332

IUPAC(E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([C@H]2CCCN2)ccc1F
InChIInChI=1S/C13H14FNO2/c14-11-5-3-10(12-2-1-7-15-12)8-9(11)4-6-13(16)17/h3-6,8,12,15H,1-2,7H2,(H,16,17)/b6-4+/t12-/m1/s1
InChIKeyGPBJGLFTCCKASM-FVOPLDGLSA-N
MW235.26 g/mol
LogP2.35
Rot. Bonds3

About (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 66519332) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid
PubChem CID66519332
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name(E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([C@H]2CCCN2)ccc1F
InChIInChI=1S/C13H14FNO2/c14-11-5-3-10(12-2-1-7-15-12)8-9(11)4-6-13(16)17/h3-6,8,12,15H,1-2,7H2,(H,16,17)/b6-4+/t12-/m1/s1
InChIKeyGPBJGLFTCCKASM-FVOPLDGLSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethenyl-4-fluorophenyl)pyrrolidine
CID 172576187
2-fluoro-5-pyrrolidin-2-ylbenzoic acid
CID 77131521
2-(3-ethyl-4-fluorophenyl)pyrrolidine
CID 117284037
(2R)-2-[3-(difluoromethyl)-4-fluorophenyl]pyrrolidine
CID 66518805
2-fluoro-5-[(2S)-piperidin-2-yl]phenol
CID 131076447
(E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride
CID 174686356
(E)-4-(4-pyrrolidin-2-ylphenyl)but-2-enoic acid;hydrochloride
CID 174674570
4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride
CID 174686447
2-amino-5-[(2S)-pyrrolidin-2-yl]benzoic acid
CID 66519029
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine;hydrochloride
CID 171196281
2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine;hydrochloride
CID 126796326
(2S)-2-(4-chlorophenyl)pyrrolidine
CID 7009380

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid (CID 66519332) is (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc([C@H]2CCCN2)ccc1F.
What is the InChIKey of (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is GPBJGLFTCCKASM-FVOPLDGLSA-N. The full InChI is InChI=1S/C13H14FNO2/c14-11-5-3-10(12-2-1-7-15-12)8-9(11)4-6-13(16)17/h3-6,8,12,15H,1-2,7H2,(H,16,17)/b6-4+/t12-/m1/s1.
What are the key properties of (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 235.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66519332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).