(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one

C16H21NO5 — CID 57260639

IUPAC(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]2COCO2)cc1
InChIInChI=1S/C16H21NO5/c1-10(18)14-15(13-8-21-9-22-13)17(16(14)19)7-11-3-5-12(20-2)6-4-11/h3-6,10,13-15,18H,7-9H2,1-2H3/t10-,13-,14-,15-/m1/s1
InChIKeyAUUFRSAEGJYCQH-JUDXGUMMSA-N
MW307.35 g/mol
LogP0.78
Rot. Bonds5

About (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one

(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one (PubChem CID 57260639) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
PubChem CID57260639
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]2COCO2)cc1
InChIInChI=1S/C16H21NO5/c1-10(18)14-15(13-8-21-9-22-13)17(16(14)19)7-11-3-5-12(20-2)6-4-11/h3-6,10,13-15,18H,7-9H2,1-2H3/t10-,13-,14-,15-/m1/s1
InChIKeyAUUFRSAEGJYCQH-JUDXGUMMSA-N
XLogP0.78
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
The IUPAC name of (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one (CID 57260639) is (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one is COc1ccc(CN2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]2COCO2)cc1.
What is the InChIKey of (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
The InChIKey is AUUFRSAEGJYCQH-JUDXGUMMSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(18)14-15(13-8-21-9-22-13)17(16(14)19)7-11-3-5-12(20-2)6-4-11/h3-6,10,13-15,18H,7-9H2,1-2H3/t10-,13-,14-,15-/m1/s1.
What are the key properties of (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one has a molecular weight of 307.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one is sourced from PubChem (CID 57260639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).