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

C21H17ClN2O3 — CID 40539337

IUPACbenzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C#N)[C@H](c2cccc(Cl)c2)C(C(=O)OCc2ccccc2)=C(N)O1
InChIInChI=1S/C21H17ClN2O3/c1-13-17(11-23)18(15-8-5-9-16(22)10-15)19(20(24)27-13)21(25)26-12-14-6-3-2-4-7-14/h2-10,18H,12,24H2,1H3/t18-/m0/s1
InChIKeyILCQPCYATMSHPR-SFHVURJKSA-N
MW380.83 g/mol
LogP4.17
Rot. Bonds4

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

benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate (PubChem CID 40539337) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
PubChem CID40539337
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Namebenzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C#N)[C@H](c2cccc(Cl)c2)C(C(=O)OCc2ccccc2)=C(N)O1
InChIInChI=1S/C21H17ClN2O3/c1-13-17(11-23)18(15-8-5-9-16(22)10-15)19(20(24)27-13)21(25)26-12-14-6-3-2-4-7-14/h2-10,18H,12,24H2,1H3/t18-/m0/s1
InChIKeyILCQPCYATMSHPR-SFHVURJKSA-N
XLogP4.17
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 171987305
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
CID 110190831
benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate
CID 722009
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
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
benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 1089863
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
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 benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate (CID 40539337) is benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate is CC1=C(C#N)[C@H](c2cccc(Cl)c2)C(C(=O)OCc2ccccc2)=C(N)O1.
What is the InChIKey of benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is ILCQPCYATMSHPR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-13-17(11-23)18(15-8-5-9-16(22)10-15)19(20(24)27-13)21(25)26-12-14-6-3-2-4-7-14/h2-10,18H,12,24H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate?
benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 40539337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).