(3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one

C16H21NO5 — CID 10086531

IUPAC(3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCC1(C)O[C@H]([C@@H]2[C@H](O)C(=O)N2Cc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C16H21NO5/c1-16(2)21-11(9-18)14(22-16)12-13(19)15(20)17(12)8-10-6-4-3-5-7-10/h3-7,11-14,18-19H,8-9H2,1-2H3/t11-,12+,13+,14+/m1/s1
InChIKeyJXSVLCDIAXOCPL-RFGFWPKPSA-N
MW307.35 g/mol
LogP0.27
Rot. Bonds4

About (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one

(3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one (PubChem CID 10086531) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
PubChem CID10086531
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCC1(C)O[C@H]([C@@H]2[C@H](O)C(=O)N2Cc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C16H21NO5/c1-16(2)21-11(9-18)14(22-16)12-13(19)15(20)17(12)8-10-6-4-3-5-7-10/h3-7,11-14,18-19H,8-9H2,1-2H3/t11-,12+,13+,14+/m1/s1
InChIKeyJXSVLCDIAXOCPL-RFGFWPKPSA-N
XLogP0.27
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide
CID 127036172
(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid
CID 164638073
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834
(3S,4S)-1-Benzhydryl-4-[(R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(S)-1-hydroxyethyl]-2-azetidinone
CID 53391767
(3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 53391769
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
CID 134835200
(5R)-1-benzyl-5-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pyrrolidin-2-one
CID 135013429
(5S)-1-benzyl-5-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pyrrolidin-2-one
CID 135013513
ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate
CID 139091310
tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 139093778

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one (CID 10086531) is (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one is CC1(C)O[C@H]([C@@H]2[C@H](O)C(=O)N2Cc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
The InChIKey is JXSVLCDIAXOCPL-RFGFWPKPSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2)21-11(9-18)14(22-16)12-13(19)15(20)17(12)8-10-6-4-3-5-7-10/h3-7,11-14,18-19H,8-9H2,1-2H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
(3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one has a molecular weight of 307.35 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-hydroxy-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one is sourced from PubChem (CID 10086531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).