(2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one

C21H20ClNO3 — CID 132576825

IUPAC(2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one
SMILESC[C@@H]1[C@@H](c2cccc(Cl)c2)C2=C(O[C@@H]1O)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C21H20ClNO3/c1-13-18(15-8-5-9-16(22)10-15)17-12-23(11-14-6-3-2-4-7-14)20(24)19(17)26-21(13)25/h2-10,13,18,21,25H,11-12H2,1H3/t13-,18+,21+/m1/s1
InChIKeySLUCOICHRLFXOR-MPKWNAGQSA-N
MW369.85 g/mol
LogP3.70
Rot. Bonds3

About (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one

(2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one (PubChem CID 132576825) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one.

Molecular Properties

Compound Name(2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one
PubChem CID132576825
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name(2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one
SMILESC[C@@H]1[C@@H](c2cccc(Cl)c2)C2=C(O[C@@H]1O)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C21H20ClNO3/c1-13-18(15-8-5-9-16(22)10-15)17-12-23(11-14-6-3-2-4-7-14)20(24)19(17)26-21(13)25/h2-10,13,18,21,25H,11-12H2,1H3/t13-,18+,21+/m1/s1
InChIKeySLUCOICHRLFXOR-MPKWNAGQSA-N
XLogP3.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,4S,5R)-3,7-dibenzyl-2-hydroxy-4-methyl-5-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-oxepino[2,3-c]pyrrol-8-one
CID 163677831
(4R)-6-benzyl-3-methyl-4-phenyl-4,5-dihydropyrano[2,3-c]pyrrol-7-one
CID 132576824
(2R,3R,4R)-3,6-dibenzyl-3-bromo-2-hydroxy-4-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrrol-7-one
CID 134961039
(1R,16R)-13-benzyl-16-(3-chlorophenyl)-2,10,13-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15)-tetraen-12-one
CID 71500164
(5S)-1-[(3-chlorophenyl)methyl]-5-phenylimidazolidin-2-one
CID 124677204
(5R)-5-(3-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-one
CID 70899680
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CID 90733514
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
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1-benzyl-4-(3-chlorophenyl)piperidin-3-one
CID 141447100
(3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione
CID 177424899
(3R)-1-benzyl-3-(3-chlorophenyl)pyrrolidine-2,5-dione
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1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one?
The IUPAC name of (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one (CID 132576825) is (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one.
What is the SMILES notation for (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one?
The canonical SMILES for (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one is C[C@@H]1[C@@H](c2cccc(Cl)c2)C2=C(O[C@@H]1O)C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one?
The InChIKey is SLUCOICHRLFXOR-MPKWNAGQSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-13-18(15-8-5-9-16(22)10-15)17-12-23(11-14-6-3-2-4-7-14)20(24)19(17)26-21(13)25/h2-10,13,18,21,25H,11-12H2,1H3/t13-,18+,21+/m1/s1.
What are the key properties of (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one?
(2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one has a molecular weight of 369.85 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-6-benzyl-4-(3-chlorophenyl)-2-hydroxy-3-methyl-2,3,4,5-tetrahydropyrano[2,3-c]pyrrol-7-one is sourced from PubChem (CID 132576825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).