(3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one

C11H19NO3 — CID 129068399

IUPAC(3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one
SMILESCCCCOC[C@H]1[C@@H](C(C)=O)C(=O)N1C
InChIInChI=1S/C11H19NO3/c1-4-5-6-15-7-9-10(8(2)13)11(14)12(9)3/h9-10H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyKHCUMVOUJJTENJ-VHSXEESVSA-N
MW213.28 g/mol
LogP0.85
Rot. Bonds6

About (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one

(3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one (PubChem CID 129068399) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one
PubChem CID129068399
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one
SMILESCCCCOC[C@H]1[C@@H](C(C)=O)C(=O)N1C
InChIInChI=1S/C11H19NO3/c1-4-5-6-15-7-9-10(8(2)13)11(14)12(9)3/h9-10H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyKHCUMVOUJJTENJ-VHSXEESVSA-N
XLogP0.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one?
The IUPAC name of (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one (CID 129068399) is (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one is CCCCOC[C@H]1[C@@H](C(C)=O)C(=O)N1C.
What is the InChIKey of (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one?
The InChIKey is KHCUMVOUJJTENJ-VHSXEESVSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-5-6-15-7-9-10(8(2)13)11(14)12(9)3/h9-10H,4-7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one?
(3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one has a molecular weight of 213.28 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-acetyl-4-(butoxymethyl)-1-methylazetidin-2-one is sourced from PubChem (CID 129068399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).