ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate

C18H20N2O4 — CID 71900689

IUPACethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C18H20N2O4/c1-2-22-17(21)13(11-19)12-20-14-6-7-15-16(10-14)24-18(23-15)8-4-3-5-9-18/h6-7,10,12,20H,2-5,8-9H2,1H3
InChIKeySIPOBBZYDSAJNC-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.50
Rot. Bonds4

About ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate

ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate (PubChem CID 71900689) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate
PubChem CID71900689
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nameethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C18H20N2O4/c1-2-22-17(21)13(11-19)12-20-14-6-7-15-16(10-14)24-18(23-15)8-4-3-5-9-18/h6-7,10,12,20H,2-5,8-9H2,1H3
InChIKeySIPOBBZYDSAJNC-UHFFFAOYSA-N
XLogP3.50
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
CID 117468926
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide
CID 168651221
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate (CID 71900689) is ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate is CCOC(=O)C(C#N)=CNc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate?
The InChIKey is SIPOBBZYDSAJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-22-17(21)13(11-19)12-20-14-6-7-15-16(10-14)24-18(23-15)8-4-3-5-9-18/h6-7,10,12,20H,2-5,8-9H2,1H3.
What are the key properties of ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate?
ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate has a molecular weight of 328.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate is sourced from PubChem (CID 71900689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).