ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate

C17H24N2O4 — CID 3443553

IUPACethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CC1=C(N2CCOCC2)CCOC1(C)C
InChIInChI=1S/C17H24N2O4/c1-4-22-16(20)13(12-18)11-14-15(5-8-23-17(14,2)3)19-6-9-21-10-7-19/h11H,4-10H2,1-3H3
InChIKeyRJCWTSLEUVEXNT-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.78
Rot. Bonds4

About ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate

ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate (PubChem CID 3443553) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate
PubChem CID3443553
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CC1=C(N2CCOCC2)CCOC1(C)C
InChIInChI=1S/C17H24N2O4/c1-4-22-16(20)13(12-18)11-14-15(5-8-23-17(14,2)3)19-6-9-21-10-7-19/h11H,4-10H2,1-3H3
InChIKeyRJCWTSLEUVEXNT-UHFFFAOYSA-N
XLogP1.78
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.78
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate (CID 3443553) is ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate is CCOC(=O)C(C#N)=CC1=C(N2CCOCC2)CCOC1(C)C.
What is the InChIKey of ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate?
The InChIKey is RJCWTSLEUVEXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-22-16(20)13(12-18)11-14-15(5-8-23-17(14,2)3)19-6-9-21-10-7-19/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate?
ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(6,6-dimethyl-4-morpholin-4-yl-2,3-dihydropyran-5-yl)prop-2-enoate is sourced from PubChem (CID 3443553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).