2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate

C11H21NO2 — CID 173358010

IUPAC2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
SMILESCCC(C)(C)COC(=O)CCN1CC1
InChIInChI=1S/C11H21NO2/c1-4-11(2,3)9-14-10(13)5-6-12-7-8-12/h4-9H2,1-3H3
InChIKeyUTHCZGRMORGVFX-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.67
Rot. Bonds6

About 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate

2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate (PubChem CID 173358010) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate.

Molecular Properties

Compound Name2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
PubChem CID173358010
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
SMILESCCC(C)(C)COC(=O)CCN1CC1
InChIInChI=1S/C11H21NO2/c1-4-11(2,3)9-14-10(13)5-6-12-7-8-12/h4-9H2,1-3H3
InChIKeyUTHCZGRMORGVFX-UHFFFAOYSA-N
XLogP1.67
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate 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

[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate
CID 143370344
2,2-dimethylbutyl 3-fluoropropanoate
CID 140839243
3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
CID 123904684
ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate
CID 174410956
ethyl 3-[3-(3-ethoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
CID 139659008
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
[2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate
CID 118685314
methyl 3-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 78918272
[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
CID 102466071
2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate?
The IUPAC name of 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate (CID 173358010) is 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate.
What is the SMILES notation for 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate?
The canonical SMILES for 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate is CCC(C)(C)COC(=O)CCN1CC1.
What is the InChIKey of 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate?
The InChIKey is UTHCZGRMORGVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-11(2,3)9-14-10(13)5-6-12-7-8-12/h4-9H2,1-3H3.
What are the key properties of 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate?
2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate has a molecular weight of 199.29 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate is sourced from PubChem (CID 173358010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).