[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C16H17BrFNO4 — CID 7972256

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cc(Br)ccc1F)NC[C@H]1CCCO1
InChIInChI=1S/C16H17BrFNO4/c17-12-4-5-14(18)11(8-12)3-6-16(21)23-10-15(20)19-9-13-2-1-7-22-13/h3-6,8,13H,1-2,7,9-10H2,(H,19,20)/b6-3+/t13-/m1/s1
InChIKeyXTBGSPYMPCBPOB-VUUYWXRKSA-N
MW386.22 g/mol
LogP2.44
Rot. Bonds6

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 7972256) has the molecular formula C16H17BrFNO4 and a molecular weight of 386.22 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID7972256
Molecular FormulaC16H17BrFNO4
Molecular Weight386.22 g/mol
Exact Mass385.03
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cc(Br)ccc1F)NC[C@H]1CCCO1
InChIInChI=1S/C16H17BrFNO4/c17-12-4-5-14(18)11(8-12)3-6-16(21)23-10-15(20)19-9-13-2-1-7-22-13/h3-6,8,13H,1-2,7,9-10H2,(H,19,20)/b6-3+/t13-/m1/s1
InChIKeyXTBGSPYMPCBPOB-VUUYWXRKSA-N
XLogP2.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.44
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-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549255
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 6213338
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 6224214
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 24982737
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-bromobenzoate
CID 4413634
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6149760
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 6166634
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9107187
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 6213178
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 5633498
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 16282315

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 7972256) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cc(Br)ccc1F)NC[C@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is XTBGSPYMPCBPOB-VUUYWXRKSA-N. The full InChI is InChI=1S/C16H17BrFNO4/c17-12-4-5-14(18)11(8-12)3-6-16(21)23-10-15(20)19-9-13-2-1-7-22-13/h3-6,8,13H,1-2,7,9-10H2,(H,19,20)/b6-3+/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 386.22 g/mol, XLogP of 2.44, 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-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7972256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).