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

C20H17N3O3 — CID 690026

IUPACbenzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C(C#N)=C(N)O1
InChIInChI=1S/C20H17N3O3/c1-13-17(20(24)25-12-14-5-3-2-4-6-14)18(15-7-9-23-10-8-15)16(11-21)19(22)26-13/h2-10,18H,12,22H2,1H3/t18-/m0/s1
InChIKeyWFIFXEKKYXMBOT-SFHVURJKSA-N
MW347.37 g/mol
LogP2.91
Rot. Bonds4

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

benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate (PubChem CID 690026) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
PubChem CID690026
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namebenzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C(C#N)=C(N)O1
InChIInChI=1S/C20H17N3O3/c1-13-17(20(24)25-12-14-5-3-2-4-6-14)18(15-7-9-23-10-8-15)16(11-21)19(22)26-13/h2-10,18H,12,22H2,1H3/t18-/m0/s1
InChIKeyWFIFXEKKYXMBOT-SFHVURJKSA-N
XLogP2.91
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (4S)-6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1035862
benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 1089863
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
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
ethyl 6-amino-5-cyano-4-[4-(cyclopentyloxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390772
ethyl 6-amino-5-cyano-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392856
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The IUPAC name of benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate (CID 690026) is benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The canonical SMILES for benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C(C#N)=C(N)O1.
What is the InChIKey of benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The InChIKey is WFIFXEKKYXMBOT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-17(20(24)25-12-14-5-3-2-4-6-14)18(15-7-9-23-10-8-15)16(11-21)19(22)26-13/h2-10,18H,12,22H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate?
benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.91, 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-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 690026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).