[2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate

C16H25NO3 — CID 75363686

IUPAC[2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate
SMILESC/C(=C\C(=O)OCC(=O)N1CCCCCCC1)C1CC1
InChIInChI=1S/C16H25NO3/c1-13(14-7-8-14)11-16(19)20-12-15(18)17-9-5-3-2-4-6-10-17/h11,14H,2-10,12H2,1H3/b13-11+
InChIKeyGAENXGZBHUMUSJ-ACCUITESSA-N
MW279.38 g/mol
LogP2.68
Rot. Bonds4

About [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate

[2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate (PubChem CID 75363686) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate
PubChem CID75363686
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate
SMILESC/C(=C\C(=O)OCC(=O)N1CCCCCCC1)C1CC1
InChIInChI=1S/C16H25NO3/c1-13(14-7-8-14)11-16(19)20-12-15(18)17-9-5-3-2-4-6-10-17/h11,14H,2-10,12H2,1H3/b13-11+
InChIKeyGAENXGZBHUMUSJ-ACCUITESSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate
CID 78763820
(2-oxo-2-piperidin-1-ylethyl) propanoate
CID 57259337
[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 78759962
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl (E)-3-piperidin-1-ylbut-2-enoate
CID 692003
(2-oxo-2-piperidin-1-ylethyl) carbamate
CID 175217966
2-amino-1-piperidin-1-ylethanone;methanol
CID 142937104
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
methyl (E)-3-cyclobutylbut-2-enoate
CID 89095849
1-(azepan-1-yl)propan-1-one
CID 3613534
(2-oxo-2-piperidin-1-ylethyl) 3-(4-fluorophenyl)prop-2-enoate
CID 5007426

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate (CID 75363686) is [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate is C/C(=C\C(=O)OCC(=O)N1CCCCCCC1)C1CC1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate?
The InChIKey is GAENXGZBHUMUSJ-ACCUITESSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13(14-7-8-14)11-16(19)20-12-15(18)17-9-5-3-2-4-6-10-17/h11,14H,2-10,12H2,1H3/b13-11+.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate?
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate has a molecular weight of 279.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate is sourced from PubChem (CID 75363686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).