2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate

C25H43N3O6 — CID 171574259

IUPAC2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate
SMILESCCC(COC(=O)CCCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C
InChIInChI=1S/C25H43N3O6/c1-5-25(17-33-23(30)8-11-27-14-20(27)3,18-34-24(31)9-12-28-15-21(28)4)16-32-22(29)7-6-10-26-13-19(26)2/h19-21H,5-18H2,1-4H3
InChIKeyNTOZQTSDBLSJOO-UHFFFAOYSA-N
MW481.63 g/mol
LogP1.69
Rot. Bonds17

About 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate

2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate (PubChem CID 171574259) has the molecular formula C25H43N3O6 and a molecular weight of 481.63 g/mol. Its IUPAC name is 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate.

Molecular Properties

Compound Name2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate
PubChem CID171574259
Molecular FormulaC25H43N3O6
Molecular Weight481.63 g/mol
Exact Mass481.32
IUPAC Name2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate
SMILESCCC(COC(=O)CCCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C
InChIInChI=1S/C25H43N3O6/c1-5-25(17-33-23(30)8-11-27-14-20(27)3,18-34-24(31)9-12-28-15-21(28)4)16-32-22(29)7-6-10-26-13-19(26)2/h19-21H,5-18H2,1-4H3
InChIKeyNTOZQTSDBLSJOO-UHFFFAOYSA-N
XLogP1.69
TPSA87.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate
CID 121403259
butyl 3-(2-methylaziridin-1-yl)propanoate
CID 59135534
3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid
CID 130364438
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate
CID 158776987
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
2-(ethylcarbamoyloxy)ethyl 3-(2-methylaziridin-1-yl)propanoate
CID 123807514
2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
CID 101202834
[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate
CID 122488914
[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate?
The IUPAC name of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate (CID 171574259) is 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate.
What is the SMILES notation for 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate?
The canonical SMILES for 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate is CCC(COC(=O)CCCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C.
What is the InChIKey of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate?
The InChIKey is NTOZQTSDBLSJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O6/c1-5-25(17-33-23(30)8-11-27-14-20(27)3,18-34-24(31)9-12-28-15-21(28)4)16-32-22(29)7-6-10-26-13-19(26)2/h19-21H,5-18H2,1-4H3.
What are the key properties of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate?
2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate has a molecular weight of 481.63 g/mol, XLogP of 1.69, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate is sourced from PubChem (CID 171574259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).