(3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

C14H18FNO5 — CID 118550050

IUPAC(3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
SMILESCOCO[C@H]1C(=O)N(COC)[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C14H18FNO5/c1-18-8-16-12(13(14(16)17)21-9-19-2)7-20-11-5-3-10(15)4-6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyRINGIUQPRAYHOF-QWHCGFSZSA-N
MW299.30 g/mol
LogP1.01
Rot. Bonds8

About (3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

(3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (PubChem CID 118550050) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is (3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
PubChem CID118550050
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name(3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
SMILESCOCO[C@H]1C(=O)N(COC)[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C14H18FNO5/c1-18-8-16-12(13(14(16)17)21-9-19-2)7-20-11-5-3-10(15)4-6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyRINGIUQPRAYHOF-QWHCGFSZSA-N
XLogP1.01
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (CID 118550050) is (3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is COCO[C@H]1C(=O)N(COC)[C@H]1COc1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
The InChIKey is RINGIUQPRAYHOF-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18FNO5/c1-18-8-16-12(13(14(16)17)21-9-19-2)7-20-11-5-3-10(15)4-6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
(3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one has a molecular weight of 299.30 g/mol, XLogP of 1.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is sourced from PubChem (CID 118550050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).