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

C18H19ClN2O3 — CID 155801856

IUPACtert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C18H19ClN2O3/c1-10-14(17(22)24-18(2,3)4)15(12(9-20)16(21)23-10)11-7-5-6-8-13(11)19/h5-8,15H,21H2,1-4H3
InChIKeyYMXGGMNBAPQONI-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.76
Rot. Bonds2

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

tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 155801856) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID155801856
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Nametert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C18H19ClN2O3/c1-10-14(17(22)24-18(2,3)4)15(12(9-20)16(21)23-10)11-7-5-6-8-13(11)19/h5-8,15H,21H2,1-4H3
InChIKeyYMXGGMNBAPQONI-UHFFFAOYSA-N
XLogP3.76
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
6-amino-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxamide
CID 3346478
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565
tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3167155
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3154859
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
tert-butyl 6-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 23800613
tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate
CID 169391676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 155801856) is tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2Cl)C(C#N)=C(N)O1.
What is the InChIKey of tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is YMXGGMNBAPQONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-10-14(17(22)24-18(2,3)4)15(12(9-20)16(21)23-10)11-7-5-6-8-13(11)19/h5-8,15H,21H2,1-4H3.
What are the key properties of tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 155801856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).