benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate

C21H23NO5 — CID 100949439

IUPACbenzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate
SMILESO=C(CN1CCC[C@@](O)([C@@H](O)c2ccccc2)C1=O)OCc1ccccc1
InChIInChI=1S/C21H23NO5/c23-18(27-15-16-8-3-1-4-9-16)14-22-13-7-12-21(26,20(22)25)19(24)17-10-5-2-6-11-17/h1-6,8-11,19,24,26H,7,12-15H2/t19-,21+/m0/s1
InChIKeyHYQJKJBJMAUZCW-PZJWPPBQSA-N
MW369.42 g/mol
LogP1.82
Rot. Bonds6

About benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate

benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate (PubChem CID 100949439) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate
PubChem CID100949439
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namebenzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate
SMILESO=C(CN1CCC[C@@](O)([C@@H](O)c2ccccc2)C1=O)OCc1ccccc1
InChIInChI=1S/C21H23NO5/c23-18(27-15-16-8-3-1-4-9-16)14-22-13-7-12-21(26,20(22)25)19(24)17-10-5-2-6-11-17/h1-6,8-11,19,24,26H,7,12-15H2/t19-,21+/m0/s1
InChIKeyHYQJKJBJMAUZCW-PZJWPPBQSA-N
XLogP1.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate
CID 100949440
benzyl 2-[(3S)-3-amino-2-oxo-3-(2-phenylethyl)piperidin-1-yl]acetate
CID 174402054
ethyl 2-[(3R)-3-benzyl-3-hydroxy-2-oxopiperidin-1-yl]acetate
CID 100949445
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
methyl 3-oxo-2-(2-oxo-2-phenylmethoxyethyl)spiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-1'-carboxylate
CID 11683243
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate
CID 123352150
benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one
CID 157206751
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid
CID 158991156
dibenzyl 3-hydroxypentanedioate
CID 23067924

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate?
The IUPAC name of benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate (CID 100949439) is benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate is O=C(CN1CCC[C@@](O)([C@@H](O)c2ccccc2)C1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate?
The InChIKey is HYQJKJBJMAUZCW-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H23NO5/c23-18(27-15-16-8-3-1-4-9-16)14-22-13-7-12-21(26,20(22)25)19(24)17-10-5-2-6-11-17/h1-6,8-11,19,24,26H,7,12-15H2/t19-,21+/m0/s1.
What are the key properties of benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate?
benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate has a molecular weight of 369.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate is sourced from PubChem (CID 100949439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).