[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

C17H20BrNO6 — CID 8656415

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC[C@H]2CCCO2)cc(Br)c1O
InChIInChI=1S/C17H20BrNO6/c1-23-14-8-11(7-13(18)17(14)22)4-5-16(21)25-10-15(20)19-9-12-3-2-6-24-12/h4-5,7-8,12,22H,2-3,6,9-10H2,1H3,(H,19,20)/b5-4+/t12-/m1/s1
InChIKeySTXZIDOTGCRQSR-ZYOFXKKJSA-N
MW414.25 g/mol
LogP2.01
Rot. Bonds7

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 8656415) has the molecular formula C17H20BrNO6 and a molecular weight of 414.25 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
PubChem CID8656415
Molecular FormulaC17H20BrNO6
Molecular Weight414.25 g/mol
Exact Mass413.05
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC[C@H]2CCCO2)cc(Br)c1O
InChIInChI=1S/C17H20BrNO6/c1-23-14-8-11(7-13(18)17(14)22)4-5-16(21)25-10-15(20)19-9-12-3-2-6-24-12/h4-5,7-8,12,22H,2-3,6,9-10H2,1H3,(H,19,20)/b5-4+/t12-/m1/s1
InChIKeySTXZIDOTGCRQSR-ZYOFXKKJSA-N
XLogP2.01
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757701
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide
CID 3273740
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021390
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660925
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656077
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656097
[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8655936
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850850
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (CID 8656415) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NC[C@H]2CCCO2)cc(Br)c1O.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is STXZIDOTGCRQSR-ZYOFXKKJSA-N. The full InChI is InChI=1S/C17H20BrNO6/c1-23-14-8-11(7-13(18)17(14)22)4-5-16(21)25-10-15(20)19-9-12-3-2-6-24-12/h4-5,7-8,12,22H,2-3,6,9-10H2,1H3,(H,19,20)/b5-4+/t12-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 414.25 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8656415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).