2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate

C25H42N2O6 — CID 121403259

IUPAC2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate
SMILESCCC(COC(=O)CCC1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C
InChIInChI=1S/C25H42N2O6/c1-5-25(15-31-22(28)7-6-21-12-18(21)2,16-32-23(29)8-10-26-13-19(26)3)17-33-24(30)9-11-27-14-20(27)4/h18-21H,5-17H2,1-4H3
InChIKeyHIZJGGHLGNGVPK-UHFFFAOYSA-N
MW466.62 g/mol
LogP2.64
Rot. Bonds16

About 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate

2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate (PubChem CID 121403259) has the molecular formula C25H42N2O6 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate.

Molecular Properties

Compound Name2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate
PubChem CID121403259
Molecular FormulaC25H42N2O6
Molecular Weight466.62 g/mol
Exact Mass466.30
IUPAC Name2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate
SMILESCCC(COC(=O)CCC1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C
InChIInChI=1S/C25H42N2O6/c1-5-25(15-31-22(28)7-6-21-12-18(21)2,16-32-23(29)8-10-26-13-19(26)3)17-33-24(30)9-11-27-14-20(27)4/h18-21H,5-17H2,1-4H3
InChIKeyHIZJGGHLGNGVPK-UHFFFAOYSA-N
XLogP2.64
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-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
2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate
CID 171574259
[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
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
butyl 3-(2-methylaziridin-1-yl)propanoate
CID 59135534
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
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
tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate
CID 115644999
[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate
CID 143370344
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
CID 155594041
3-[4-(3-hydrazinyl-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanehydrazide
CID 23136143

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate?
The IUPAC name of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate (CID 121403259) is 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate.
What is the SMILES notation for 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate?
The canonical SMILES for 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate is CCC(COC(=O)CCC1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C.
What is the InChIKey of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate?
The InChIKey is HIZJGGHLGNGVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O6/c1-5-25(15-31-22(28)7-6-21-12-18(21)2,16-32-23(29)8-10-26-13-19(26)3)17-33-24(30)9-11-27-14-20(27)4/h18-21H,5-17H2,1-4H3.
What are the key properties of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate?
2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate has a molecular weight of 466.62 g/mol, XLogP of 2.64, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate is sourced from PubChem (CID 121403259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).