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

C22H31F3N2O6 — CID 139513860

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

(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one (PubChem CID 139513860) has the molecular formula C22H31F3N2O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one
• PubChem CID: 139513860
• Molecular Formula: C22H31F3N2O6
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.21
• IUPAC Name: (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one
• SMILES: COCOCN1C(=O)[C@](Cc2cc(OCCC3CC3)ccn2)(OCOC)[C@@H]1CCC(F)(F)F
• InChI: InChI=1S/C22H31F3N2O6/c1-29-14-31-13-27-19(5-8-22(23,24)25)21(20(27)28,33-15-30-2)12-17-11-18(6-9-26-17)32-10-7-16-3-4-16/h6,9,11,16,19H,3-5,7-8,10,12-15H2,1-2H3/t19-,21+/m0/s1
• InChIKey: LLWSGBMPTHJCDA-PZJWPPBQSA-N
• XLogP: 3.29
• TPSA: 79.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one?

The IUPAC name of (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one (CID 139513860) is (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-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-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one?

The canonical SMILES for (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one is COCOCN1C(=O)[C@](Cc2cc(OCCC3CC3)ccn2)(OCOC)[C@@H]1CCC(F)(F)F.

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

The InChIKey is LLWSGBMPTHJCDA-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H31F3N2O6/c1-29-14-31-13-27-19(5-8-22(23,24)25)21(20(27)28,33-15-30-2)12-17-11-18(6-9-26-17)32-10-7-16-3-4-16/h6,9,11,16,19H,3-5,7-8,10,12-15H2,1-2H3/t19-,21+/m0/s1.

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

(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one has a molecular weight of 476.49 g/mol, XLogP of 3.29, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one is sourced from PubChem (CID 139513860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).