(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid

C14H14FNO5 — CID 106673593

IUPAC(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(C(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C14H14FNO5/c15-10-3-1-8(2-4-13(19)20)5-9(10)14(21)16-6-11(17)12(18)7-16/h1-5,11-12,17-18H,6-7H2,(H,19,20)/b4-2+
InChIKeyUHDGCFHQIGQVSI-DUXPYHPUSA-N
MW295.27 g/mol
LogP0.10
Rot. Bonds3

About (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid

(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid (PubChem CID 106673593) has the molecular formula C14H14FNO5 and a molecular weight of 295.27 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid
PubChem CID106673593
Molecular FormulaC14H14FNO5
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Name(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(C(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C14H14FNO5/c15-10-3-1-8(2-4-13(19)20)5-9(10)14(21)16-6-11(17)12(18)7-16/h1-5,11-12,17-18H,6-7H2,(H,19,20)/b4-2+
InChIKeyUHDGCFHQIGQVSI-DUXPYHPUSA-N
XLogP0.10
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590
3-[4-fluoro-3-(3-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76907212
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77064725
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 106673598
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 76906820
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid
CID 76907110
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid (CID 106673593) is (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(F)c(C(=O)N2CC(O)C(O)C2)c1.
What is the InChIKey of (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is UHDGCFHQIGQVSI-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H14FNO5/c15-10-3-1-8(2-4-13(19)20)5-9(10)14(21)16-6-11(17)12(18)7-16/h1-5,11-12,17-18H,6-7H2,(H,19,20)/b4-2+.
What are the key properties of (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 295.27 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 106673593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).