[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C16H18FNO4 — CID 8021390

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)NC[C@H]1CCCO1
InChIInChI=1S/C16H18FNO4/c17-13-4-1-3-12(9-13)6-7-16(20)22-11-15(19)18-10-14-5-2-8-21-14/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,18,19)/b7-6+/t14-/m1/s1
InChIKeyGPBCFBQZYGUHMO-PSKZRQQASA-N
MW307.32 g/mol
LogP1.68
Rot. Bonds6

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 8021390) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID8021390
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)NC[C@H]1CCCO1
InChIInChI=1S/C16H18FNO4/c17-13-4-1-3-12(9-13)6-7-16(20)22-11-15(19)18-10-14-5-2-8-21-14/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,18,19)/b7-6+/t14-/m1/s1
InChIKeyGPBCFBQZYGUHMO-PSKZRQQASA-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-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966220
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(3-fluorophenoxy)acetate
CID 2369928
[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4157005
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4005909
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850850
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757701
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656415
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660925
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689
2-(N-acetyl-3-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113177577
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 8021390) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(F)c1)NC[C@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is GPBCFBQZYGUHMO-PSKZRQQASA-N. The full InChI is InChI=1S/C16H18FNO4/c17-13-4-1-3-12(9-13)6-7-16(20)22-11-15(19)18-10-14-5-2-8-21-14/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,18,19)/b7-6+/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-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-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8021390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).