2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid

C16H18FNO4 — CID 71915579

IUPAC2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CCCO1)C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H18FNO4/c17-13-6-3-12(4-7-13)5-8-15(19)18(11-16(20)21)10-14-2-1-9-22-14/h3-8,14H,1-2,9-11H2,(H,20,21)
InChIKeyBYDGXPDQWNDJDL-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.93
Rot. Bonds6

About 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid

2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid (PubChem CID 71915579) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
PubChem CID71915579
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CCCO1)C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H18FNO4/c17-13-6-3-12(4-7-13)5-8-15(19)18(11-16(20)21)10-14-2-1-9-22-14/h3-8,14H,1-2,9-11H2,(H,20,21)
InChIKeyBYDGXPDQWNDJDL-UHFFFAOYSA-N
XLogP1.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3350679
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352945
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide
CID 6231907
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6023663
(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate
CID 95337635
N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 55331697
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 3980575

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid (CID 71915579) is 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid is O=C(O)CN(CC1CCCO1)C(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid?
The InChIKey is BYDGXPDQWNDJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c17-13-6-3-12(4-7-13)5-8-15(19)18(11-16(20)21)10-14-2-1-9-22-14/h3-8,14H,1-2,9-11H2,(H,20,21).
What are the key properties of 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid?
2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid has a molecular weight of 307.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 71915579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).