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

C19H16N2O4 — CID 722009

IUPACbenzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C#N)[C@H](c2ccco2)C(C(=O)OCc2ccccc2)=C(N)O1
InChIInChI=1S/C19H16N2O4/c1-12-14(10-20)16(15-8-5-9-23-15)17(18(21)25-12)19(22)24-11-13-6-3-2-4-7-13/h2-9,16H,11,21H2,1H3/t16-/m1/s1
InChIKeyXFWPJFOPBRKWQE-MRXNPFEDSA-N
MW336.35 g/mol
LogP3.10
Rot. Bonds4

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

benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate (PubChem CID 722009) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate
PubChem CID722009
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namebenzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C#N)[C@H](c2ccco2)C(C(=O)OCc2ccccc2)=C(N)O1
InChIInChI=1S/C19H16N2O4/c1-12-14(10-20)16(15-8-5-9-23-15)17(18(21)25-12)19(22)24-11-13-6-3-2-4-7-13/h2-9,16H,11,21H2,1H3/t16-/m1/s1
InChIKeyXFWPJFOPBRKWQE-MRXNPFEDSA-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 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 171987305
benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
CID 40539337
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 1089863
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 (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1398322
ethyl 6-amino-5-cyano-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392856
benzyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 162677330
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 51447643
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate (CID 722009) is benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate is CC1=C(C#N)[C@H](c2ccco2)C(C(=O)OCc2ccccc2)=C(N)O1.
What is the InChIKey of benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is XFWPJFOPBRKWQE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-14(10-20)16(15-8-5-9-23-15)17(18(21)25-12)19(22)24-11-13-6-3-2-4-7-13/h2-9,16H,11,21H2,1H3/t16-/m1/s1.
What are the key properties of benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate?
benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-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)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 722009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).