(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid

C16H20FNO3 — CID 114799693

IUPAC(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1CN1CCC(CCO)C1
InChIInChI=1S/C16H20FNO3/c17-15-3-1-14(13(9-15)2-4-16(20)21)11-18-7-5-12(10-18)6-8-19/h1-4,9,12,19H,5-8,10-11H2,(H,20,21)/b4-2+
InChIKeyKXRNOCVZPMRUMM-DUXPYHPUSA-N
MW293.34 g/mol
LogP2.13
Rot. Bonds6

About (E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 114799693) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID114799693
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1CN1CCC(CCO)C1
InChIInChI=1S/C16H20FNO3/c17-15-3-1-14(13(9-15)2-4-16(20)21)11-18-7-5-12(10-18)6-8-19/h1-4,9,12,19H,5-8,10-11H2,(H,20,21)/b4-2+
InChIKeyKXRNOCVZPMRUMM-DUXPYHPUSA-N
XLogP2.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid (CID 114799693) is (E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1CN1CCC(CCO)C1.
What is the InChIKey of (E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is KXRNOCVZPMRUMM-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-15-3-1-14(13(9-15)2-4-16(20)21)11-18-7-5-12(10-18)6-8-19/h1-4,9,12,19H,5-8,10-11H2,(H,20,21)/b4-2+.
What are the key properties of (E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114799693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).