benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate

C19H16N2O4 — CID 1089863

IUPACbenzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccoc2)C(C#N)=C(N)O1
InChIInChI=1S/C19H16N2O4/c1-12-16(19(22)24-10-13-5-3-2-4-6-13)17(14-7-8-23-11-14)15(9-20)18(21)25-12/h2-8,11,17H,10,21H2,1H3/t17-/m0/s1
InChIKeyVMZQTAYAGNYZQQ-KRWDZBQOSA-N
MW336.35 g/mol
LogP3.10
Rot. Bonds4

About benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate

benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 1089863) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID1089863
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namebenzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccoc2)C(C#N)=C(N)O1
InChIInChI=1S/C19H16N2O4/c1-12-16(19(22)24-10-13-5-3-2-4-6-13)17(14-7-8-23-11-14)15(9-20)18(21)25-12/h2-8,11,17H,10,21H2,1H3/t17-/m0/s1
InChIKeyVMZQTAYAGNYZQQ-KRWDZBQOSA-N
XLogP3.10
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 690026
benzyl (4S)-6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1035862
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate
CID 722009
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
CID 40539337
benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 171987305
ethyl 6-amino-5-cyano-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392856
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-4-[4-(cyclopentyloxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390772

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate (CID 1089863) is benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccoc2)C(C#N)=C(N)O1.
What is the InChIKey of benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is VMZQTAYAGNYZQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-16(19(22)24-10-13-5-3-2-4-6-13)17(14-7-8-23-11-14)15(9-20)18(21)25-12/h2-8,11,17H,10,21H2,1H3/t17-/m0/s1.
What are the key properties of benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate?
benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1089863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).