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

C19H22N2O4 — CID 2140565

IUPACtert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOc1ccc([C@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H22N2O4/c1-11-15(18(22)25-19(2,3)4)16(14(10-20)17(21)24-11)12-6-8-13(23-5)9-7-12/h6-9,16H,21H2,1-5H3/t16-/m0/s1
InChIKeyDPUOKTNKCXIURH-INIZCTEOSA-N
MW342.40 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 2140565) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID2140565
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nametert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOc1ccc([C@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H22N2O4/c1-11-15(18(22)25-19(2,3)4)16(14(10-20)17(21)24-11)12-6-8-13(23-5)9-7-12/h6-9,16H,21H2,1-5H3/t16-/m0/s1
InChIKeyDPUOKTNKCXIURH-INIZCTEOSA-N
XLogP3.12
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3154859
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
ethyl 6-amino-5-cyano-4-[4-(4-methoxybenzoyl)oxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391798
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 2140565) is tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is COc1ccc([C@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is DPUOKTNKCXIURH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11-15(18(22)25-19(2,3)4)16(14(10-20)17(21)24-11)12-6-8-13(23-5)9-7-12/h6-9,16H,21H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2140565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).