ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate

C19H21ClN2O3 — CID 110190831

IUPACethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C(C)(C)C)=C(C#N)C1c1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O3/c1-5-24-18(23)15-14(11-7-6-8-12(20)9-11)13(10-21)16(19(2,3)4)25-17(15)22/h6-9,14H,5,22H2,1-4H3
InChIKeyVLUUYKNXEZRMKB-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.01
Rot. Bonds3

About ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate

ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate (PubChem CID 110190831) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
PubChem CID110190831
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Nameethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C(C)(C)C)=C(C#N)C1c1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O3/c1-5-24-18(23)15-14(11-7-6-8-12(20)9-11)13(10-21)16(19(2,3)4)25-17(15)22/h6-9,14H,5,22H2,1-4H3
InChIKeyVLUUYKNXEZRMKB-UHFFFAOYSA-N
XLogP4.01
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 110193135
benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
CID 40539337
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate
CID 998125
ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1050870
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate (CID 110190831) is ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate is CCOC(=O)C1=C(N)OC(C(C)(C)C)=C(C#N)C1c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate?
The InChIKey is VLUUYKNXEZRMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-5-24-18(23)15-14(11-7-6-8-12(20)9-11)13(10-21)16(19(2,3)4)25-17(15)22/h6-9,14H,5,22H2,1-4H3.
What are the key properties of ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate?
ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate has a molecular weight of 360.84 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate is sourced from PubChem (CID 110190831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).