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

C16H21NO5 — CID 67834767

IUPAC(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
SMILESCOC(c1ccccc1)N1C(=O)[C@H]([C@@H](C)O)[C@H]1[C@H]1COCO1
InChIInChI=1S/C16H21NO5/c1-10(18)13-14(12-8-21-9-22-12)17(15(13)19)16(20-2)11-6-4-3-5-7-11/h3-7,10,12-14,16,18H,8-9H2,1-2H3/t10-,12-,13-,14-,16?/m1/s1
InChIKeyJHEYXZXGMODCJQ-BTVNHDEBSA-N
MW307.35 g/mol
LogP0.91
Rot. Bonds5

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

(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one (PubChem CID 67834767) 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-[methoxy(phenyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
PubChem CID67834767
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-[methoxy(phenyl)methyl]azetidin-2-one
SMILESCOC(c1ccccc1)N1C(=O)[C@H]([C@@H](C)O)[C@H]1[C@H]1COCO1
InChIInChI=1S/C16H21NO5/c1-10(18)13-14(12-8-21-9-22-12)17(15(13)19)16(20-2)11-6-4-3-5-7-11/h3-7,10,12-14,16,18H,8-9H2,1-2H3/t10-,12-,13-,14-,16?/m1/s1
InChIKeyJHEYXZXGMODCJQ-BTVNHDEBSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
The IUPAC name of (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one (CID 67834767) is (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one is COC(c1ccccc1)N1C(=O)[C@H]([C@@H](C)O)[C@H]1[C@H]1COCO1.
What is the InChIKey of (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
The InChIKey is JHEYXZXGMODCJQ-BTVNHDEBSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(18)13-14(12-8-21-9-22-12)17(15(13)19)16(20-2)11-6-4-3-5-7-11/h3-7,10,12-14,16,18H,8-9H2,1-2H3/t10-,12-,13-,14-,16?/m1/s1.
What are the key properties of (3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one has a molecular weight of 307.35 g/mol, XLogP of 0.91, 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-[methoxy(phenyl)methyl]azetidin-2-one is sourced from PubChem (CID 67834767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).