ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate

C18H20N2O3 — CID 2998757

IUPACethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C(C)C
InChIInChI=1S/C18H20N2O3/c1-4-22-18(21)15-14(11(2)3)13(10-19)17(20)23-16(15)12-8-6-5-7-9-12/h5-9,11,14H,4,20H2,1-3H3
InChIKeyMWPCIJANSMOIRZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.96
Rot. Bonds4

About ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate (PubChem CID 2998757) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate
PubChem CID2998757
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nameethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C(C)C
InChIInChI=1S/C18H20N2O3/c1-4-22-18(21)15-14(11(2)3)13(10-19)17(20)23-16(15)12-8-6-5-7-9-12/h5-9,11,14H,4,20H2,1-3H3
InChIKeyMWPCIJANSMOIRZ-UHFFFAOYSA-N
XLogP2.96
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate (CID 2998757) is ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C(C)C.
What is the InChIKey of ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate?
The InChIKey is MWPCIJANSMOIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-4-22-18(21)15-14(11(2)3)13(10-19)17(20)23-16(15)12-8-6-5-7-9-12/h5-9,11,14H,4,20H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-phenyl-4-propan-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2998757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).