[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C16H18FNO4 — CID 6149760

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C16H18FNO4/c17-13-6-3-12(4-7-13)5-8-16(20)22-11-15(19)18-10-14-2-1-9-21-14/h3-8,14H,1-2,9-11H2,(H,18,19)/b8-5+
InChIKeyKNLJXDQCJDXWMQ-VMPITWQZSA-N
MW307.32 g/mol
LogP1.68
Rot. Bonds6

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 6149760) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID6149760
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C16H18FNO4/c17-13-6-3-12(4-7-13)5-8-16(20)22-11-15(19)18-10-14-2-1-9-21-14/h3-8,14H,1-2,9-11H2,(H,18,19)/b8-5+
InChIKeyKNLJXDQCJDXWMQ-VMPITWQZSA-N
XLogP1.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2097084
2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2376847
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2415397
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 5827212
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366888
[2-oxo-2-(propylamino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413673
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425294
2-(cyclohexylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2509328
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690211
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 24982737
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8851636

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 6149760) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is KNLJXDQCJDXWMQ-VMPITWQZSA-N. The full InChI is InChI=1S/C16H18FNO4/c17-13-6-3-12(4-7-13)5-8-16(20)22-11-15(19)18-10-14-2-1-9-21-14/h3-8,14H,1-2,9-11H2,(H,18,19)/b8-5+.
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 307.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6149760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).