(3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one

C22H27FN2O7 — CID 130185053

About (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one

(3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one (PubChem CID 130185053) has the molecular formula C22H27FN2O7 and a molecular weight of 450.46 g/mol. Its IUPAC name is (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one
• PubChem CID: 130185053
• Molecular Formula: C22H27FN2O7
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.18
• IUPAC Name: (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(OC)ccn2)C(=O)N(COC)[C@H]1COc1cc(F)cc(OC)c1
• InChI: InChI=1S/C22H27FN2O7/c1-27-13-25-20(12-31-19-8-15(23)7-18(10-19)30-4)22(21(25)26,32-14-28-2)11-16-9-17(29-3)5-6-24-16/h5-10,20H,11-14H2,1-4H3/t20-,22+/m0/s1
• InChIKey: KGXMBADIZTZBEX-RBBKRZOGSA-N
• XLogP: 2.03
• TPSA: 88.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one?

The IUPAC name of (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one (CID 130185053) is (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one.

What is the SMILES notation for (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one?

The canonical SMILES for (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one is COCO[C@@]1(Cc2cc(OC)ccn2)C(=O)N(COC)[C@H]1COc1cc(F)cc(OC)c1.

What is the InChIKey of (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one?

The InChIKey is KGXMBADIZTZBEX-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H27FN2O7/c1-27-13-25-20(12-31-19-8-15(23)7-18(10-19)30-4)22(21(25)26,32-14-28-2)11-16-9-17(29-3)5-6-24-16/h5-10,20H,11-14H2,1-4H3/t20-,22+/m0/s1.

What are the key properties of (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one?

(3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one has a molecular weight of 450.46 g/mol, XLogP of 2.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one is sourced from PubChem (CID 130185053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).