2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate

C15H27NO6 — CID 88951078

IUPAC2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate
SMILESCCC(COCC1CO1)(COCC1CO1)COC(=O)CCN
InChIInChI=1S/C15H27NO6/c1-2-15(9-18-5-12-7-20-12,10-19-6-13-8-21-13)11-22-14(17)3-4-16/h12-13H,2-11,16H2,1H3
InChIKeyUXJUSLNLLKAVDK-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.11
Rot. Bonds13

About 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate

2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate (PubChem CID 88951078) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate.

Molecular Properties

Compound Name2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate
PubChem CID88951078
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate
SMILESCCC(COCC1CO1)(COCC1CO1)COC(=O)CCN
InChIInChI=1S/C15H27NO6/c1-2-15(9-18-5-12-7-20-12,10-19-6-13-8-21-13)11-22-14(17)3-4-16/h12-13H,2-11,16H2,1H3
InChIKeyUXJUSLNLLKAVDK-UHFFFAOYSA-N
XLogP0.11
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 138712368
2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane;2-methylprop-2-enoic acid
CID 22131922
2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane;prop-2-enoic acid
CID 87433699
2-[2,2-bis(oxiran-2-yloxymethyl)butoxymethyl]oxirane
CID 161499535
[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propyl] prop-2-enoate
CID 139503569
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 57370814
[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
CID 89388463
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
CID 155594041
oxiran-2-ylmethyl 3-(oxiran-2-ylmethoxy)propanoate
CID 6454894
2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]propoxy]methyl]oxirane
CID 88898601
2-[[2-(2-methoxyethoxymethyl)-2-(2-methylbutoxymethyl)butoxy]methyl]oxirane
CID 146626109
2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propanoic acid
CID 142337917

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate?
The IUPAC name of 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate (CID 88951078) is 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate.
What is the SMILES notation for 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate?
The canonical SMILES for 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate is CCC(COCC1CO1)(COCC1CO1)COC(=O)CCN.
What is the InChIKey of 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate?
The InChIKey is UXJUSLNLLKAVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-2-15(9-18-5-12-7-20-12,10-19-6-13-8-21-13)11-22-14(17)3-4-16/h12-13H,2-11,16H2,1H3.
What are the key properties of 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate?
2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate has a molecular weight of 317.38 g/mol, XLogP of 0.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate is sourced from PubChem (CID 88951078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).