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

C₂₄H₃₆N₂O₅S — CID 139513891

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

(3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (PubChem CID 139513891) has the molecular formula C₂₄H₃₆N₂O₅S and a molecular weight of 464.63 g/mol. Its IUPAC name is (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
• PubChem CID: 139513891
• Molecular Formula: C₂₄H₃₆N₂O₅S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.23
• IUPAC Name: (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1CSCC1CCC1
• InChI: InChI=1S/C24H36N2O5S/c1-28-16-26-22(15-32-14-19-4-3-5-19)24(23(26)27,31-17-29-2)13-20-12-21(8-10-25-20)30-11-9-18-6-7-18/h8,10,12,18-19,22H,3-7,9,11,13-17H2,1-2H3/t22-,24+/m0/s1
• InChIKey: NBSSBIQFNZGWQY-LADGPHEKSA-N
• XLogP: 3.51
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (CID 139513891) is (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.

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

The canonical SMILES for (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1CSCC1CCC1.

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

The InChIKey is NBSSBIQFNZGWQY-LADGPHEKSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-28-16-26-22(15-32-14-19-4-3-5-19)24(23(26)27,31-17-29-2)13-20-12-21(8-10-25-20)30-11-9-18-6-7-18/h8,10,12,18-19,22H,3-7,9,11,13-17H2,1-2H3/t22-,24+/m0/s1.

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

(3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one has a molecular weight of 464.63 g/mol, XLogP of 3.51, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is sourced from PubChem (CID 139513891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139513891 — identifiers, structure, computed properties (public domain)

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