[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate

C15H22N2O3 — CID 18206853

IUPAC[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C15H22N2O3/c1-2-3-8-14(19)20-11-13(18)17-15(12-16)9-6-4-5-7-10-15/h3,8H,2,4-7,9-11H2,1H3,(H,17,18)/b8-3+
InChIKeyYSYRBZNLXMFRAV-FPYGCLRLSA-N
MW278.35 g/mol
LogP2.23
Rot. Bonds5

About [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate

[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate (PubChem CID 18206853) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate
PubChem CID18206853
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C15H22N2O3/c1-2-3-8-14(19)20-11-13(18)17-15(12-16)9-6-4-5-7-10-15/h3,8H,2,4-7,9-11H2,1H3,(H,17,18)/b8-3+
InChIKeyYSYRBZNLXMFRAV-FPYGCLRLSA-N
XLogP2.23
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.23
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-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7857617
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665351
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039921
N-(1-cyanocyclopentyl)-2-methoxyacetamide
CID 60724698
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668943
N-(1-cyanocyclopentyl)propanamide
CID 55029198
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757654
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780709
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663119
N-(1-cyanocyclooctyl)hexanamide
CID 54904747
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] cyclopentanecarboxylate
CID 7717691
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892674

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate?
The IUPAC name of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate (CID 18206853) is [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)NC1(C#N)CCCCCC1.
What is the InChIKey of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate?
The InChIKey is YSYRBZNLXMFRAV-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-8-14(19)20-11-13(18)17-15(12-16)9-6-4-5-7-10-15/h3,8H,2,4-7,9-11H2,1H3,(H,17,18)/b8-3+.
What are the key properties of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate?
[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate is sourced from PubChem (CID 18206853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).