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

C18H23NO5 — CID 67835698

IUPAC(3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one
SMILESCOC(c1ccccc1)N1C(=O)[C@H](C(C)=O)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO5/c1-11(20)14-15(13-10-23-18(2,3)24-13)19(16(14)21)17(22-4)12-8-6-5-7-9-12/h5-9,13-15,17H,10H2,1-4H3/t13-,14-,15-,17?/m1/s1
InChIKeyJOBHSLUQAFUAIQ-BOEXNKMNSA-N
MW333.38 g/mol
LogP1.90
Rot. Bonds5

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

(3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one (PubChem CID 67835698) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one
PubChem CID67835698
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one
SMILESCOC(c1ccccc1)N1C(=O)[C@H](C(C)=O)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO5/c1-11(20)14-15(13-10-23-18(2,3)24-13)19(16(14)21)17(22-4)12-8-6-5-7-9-12/h5-9,13-15,17H,10H2,1-4H3/t13-,14-,15-,17?/m1/s1
InChIKeyJOBHSLUQAFUAIQ-BOEXNKMNSA-N
XLogP1.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one (CID 67835698) is (3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one is COC(c1ccccc1)N1C(=O)[C@H](C(C)=O)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
The InChIKey is JOBHSLUQAFUAIQ-BOEXNKMNSA-N. The full InChI is InChI=1S/C18H23NO5/c1-11(20)14-15(13-10-23-18(2,3)24-13)19(16(14)21)17(22-4)12-8-6-5-7-9-12/h5-9,13-15,17H,10H2,1-4H3/t13-,14-,15-,17?/m1/s1.
What are the key properties of (3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
(3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one has a molecular weight of 333.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one is sourced from PubChem (CID 67835698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).