oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate

C12H21NO4 — CID 21350463

IUPACoxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OCC1CO1)C(N)=O
InChIInChI=1S/C12H21NO4/c1-4-8(10(13)14)5-12(2,3)11(15)17-7-9-6-16-9/h8-9H,4-7H2,1-3H3,(H2,13,14)
InChIKeyUYKQXBLFHXDDQP-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.86
Rot. Bonds7

About oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate

oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate (PubChem CID 21350463) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
PubChem CID21350463
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameoxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OCC1CO1)C(N)=O
InChIInChI=1S/C12H21NO4/c1-4-8(10(13)14)5-12(2,3)11(15)17-7-9-6-16-9/h8-9H,4-7H2,1-3H3,(H2,13,14)
InChIKeyUYKQXBLFHXDDQP-UHFFFAOYSA-N
XLogP0.86
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate 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-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate
CID 59097402
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
bis(oxiran-2-ylmethyl) 2-ethylpropanedioate
CID 141095093
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate
CID 59408322
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate
CID 20769928
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
CID 22900964
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
bis(oxiran-2-ylmethyl) carbonate
CID 13170402

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate?
The IUPAC name of oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate (CID 21350463) is oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate?
The canonical SMILES for oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate is CCC(CC(C)(C)C(=O)OCC1CO1)C(N)=O.
What is the InChIKey of oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate?
The InChIKey is UYKQXBLFHXDDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-8(10(13)14)5-12(2,3)11(15)17-7-9-6-16-9/h8-9H,4-7H2,1-3H3,(H2,13,14).
What are the key properties of oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate?
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate has a molecular weight of 243.30 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate is sourced from PubChem (CID 21350463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).