ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate

C13H18N2O3 — CID 755431

IUPACethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C1=C(N)CC(C)(C)OC1
InChIInChI=1S/C13H18N2O3/c1-4-17-12(16)9(7-14)5-10-8-18-13(2,3)6-11(10)15/h5H,4,6,8,15H2,1-3H3/b9-5+
InChIKeyLDMXBGXVSVPYIJ-WEVVVXLNSA-N
MW250.30 g/mol
LogP1.41
Rot. Bonds3

About ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate

ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate (PubChem CID 755431) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate
PubChem CID755431
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C1=C(N)CC(C)(C)OC1
InChIInChI=1S/C13H18N2O3/c1-4-17-12(16)9(7-14)5-10-8-18-13(2,3)6-11(10)15/h5H,4,6,8,15H2,1-3H3/b9-5+
InChIKeyLDMXBGXVSVPYIJ-WEVVVXLNSA-N
XLogP1.41
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-(2-aminocyclopenten-1-yl)-2-cyanoprop-2-enoate
CID 13194075
ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate
CID 3443553
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate
CID 7061468
ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate
CID 153334352
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate (CID 755431) is ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/C1=C(N)CC(C)(C)OC1.
What is the InChIKey of ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is LDMXBGXVSVPYIJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-17-12(16)9(7-14)5-10-8-18-13(2,3)6-11(10)15/h5H,4,6,8,15H2,1-3H3/b9-5+.
What are the key properties of ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate?
ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 250.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-amino-6,6-dimethyl-2,5-dihydropyran-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 755431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).