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

C21H29F3N2O5 — CID 130192859

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

(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one (PubChem CID 130192859) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one
• PubChem CID: 130192859
• Molecular Formula: C21H29F3N2O5
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.20
• IUPAC Name: (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1CCC(F)(F)F
• InChI: InChI=1S/C21H29F3N2O5/c1-28-13-26-18(5-8-21(22,23)24)20(19(26)27,31-14-29-2)12-16-11-17(6-9-25-16)30-10-7-15-3-4-15/h6,9,11,15,18H,3-5,7-8,10,12-14H2,1-2H3/t18-,20+/m0/s1
• InChIKey: UWEFWWJNHCLMPA-AZUAARDMSA-N
• XLogP: 3.32
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one?

The IUPAC name of (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one (CID 130192859) is (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one.

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

The canonical SMILES for (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one is COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1CCC(F)(F)F.

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

The InChIKey is UWEFWWJNHCLMPA-AZUAARDMSA-N. The full InChI is InChI=1S/C21H29F3N2O5/c1-28-13-26-18(5-8-21(22,23)24)20(19(26)27,31-14-29-2)12-16-11-17(6-9-25-16)30-10-7-15-3-4-15/h6,9,11,15,18H,3-5,7-8,10,12-14H2,1-2H3/t18-,20+/m0/s1.

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

(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one has a molecular weight of 446.47 g/mol, XLogP of 3.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one is sourced from PubChem (CID 130192859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).