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

C10H17NO3 — CID 122625931

IUPAC(3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one
SMILESCCCCOC[C@@H]1NC(=O)[C@@H]1C(C)=O
InChIInChI=1S/C10H17NO3/c1-3-4-5-14-6-8-9(7(2)12)10(13)11-8/h8-9H,3-6H2,1-2H3,(H,11,13)/t8-,9+/m0/s1
InChIKeyQMDNURLJPNTUTJ-DTWKUNHWSA-N
MW199.25 g/mol
LogP0.51
Rot. Bonds6

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

(3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one (PubChem CID 122625931) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one
PubChem CID122625931
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one
SMILESCCCCOC[C@@H]1NC(=O)[C@@H]1C(C)=O
InChIInChI=1S/C10H17NO3/c1-3-4-5-14-6-8-9(7(2)12)10(13)11-8/h8-9H,3-6H2,1-2H3,(H,11,13)/t8-,9+/m0/s1
InChIKeyQMDNURLJPNTUTJ-DTWKUNHWSA-N
XLogP0.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
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'}

Analyze (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxybutane;propan-2-one
CID 18424800
acetic acid;1-butoxybutane
CID 22256220
11-butoxyundecan-2-one
CID 175547866
butyl 3-(cyclohexylmethoxy)propanoate
CID 129141533
3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one
CID 141416658
3-acetyl-4-hydroxy-5-(4-propan-2-ylsulfanylbutyl)pyrrolidin-2-one
CID 149024666
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate
CID 23257088
5-(butoxymethyl)-1,3-oxathiolan-2-one
CID 14772134
acetic acid;3-butoxypropan-1-ol
CID 71441465
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one (CID 122625931) is (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one is CCCCOC[C@@H]1NC(=O)[C@@H]1C(C)=O.
What is the InChIKey of (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one?
The InChIKey is QMDNURLJPNTUTJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-4-5-14-6-8-9(7(2)12)10(13)11-8/h8-9H,3-6H2,1-2H3,(H,11,13)/t8-,9+/m0/s1.
What are the key properties of (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one?
(3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one has a molecular weight of 199.25 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-acetyl-4-(butoxymethyl)azetidin-2-one is sourced from PubChem (CID 122625931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).