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

C17H23NO6 — CID 126736977

IUPAC(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOCO[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23NO6/c1-17(2)23-9-13(24-17)14-15(22-10-20-3)16(19)18(14)11-5-7-12(21-4)8-6-11/h5-8,13-15H,9-10H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyRLOPUQIQHOICSI-QLFBSQMISA-N
MW337.37 g/mol
LogP1.55
Rot. Bonds6

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

(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one (PubChem CID 126736977) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one
PubChem CID126736977
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOCO[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23NO6/c1-17(2)23-9-13(24-17)14-15(22-10-20-3)16(19)18(14)11-5-7-12(21-4)8-6-11/h5-8,13-15H,9-10H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyRLOPUQIQHOICSI-QLFBSQMISA-N
XLogP1.55
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one (CID 126736977) is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one is COCO[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is RLOPUQIQHOICSI-QLFBSQMISA-N. The full InChI is InChI=1S/C17H23NO6/c1-17(2)23-9-13(24-17)14-15(22-10-20-3)16(19)18(14)11-5-7-12(21-4)8-6-11/h5-8,13-15H,9-10H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one?
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 337.37 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-1-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 126736977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).