1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate

C11H22N3O3P — CID 20975671

IUPAC1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate
SMILESCC(OC(N)=O)P(=O)(N1CC1(C)C)N1CC1(C)C
InChIInChI=1S/C11H22N3O3P/c1-8(17-9(12)15)18(16,13-6-10(13,2)3)14-7-11(14,4)5/h8H,6-7H2,1-5H3,(H2,12,15)
InChIKeyHVKUFZPALFJHPT-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.81
Rot. Bonds4

About 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate

1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate (PubChem CID 20975671) has the molecular formula C11H22N3O3P and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate.

Molecular Properties

Compound Name1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate
PubChem CID20975671
Molecular FormulaC11H22N3O3P
Molecular Weight275.29 g/mol
Exact Mass275.14
IUPAC Name1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate
SMILESCC(OC(N)=O)P(=O)(N1CC1(C)C)N1CC1(C)C
InChIInChI=1S/C11H22N3O3P/c1-8(17-9(12)15)18(16,13-6-10(13,2)3)14-7-11(14,4)5/h8H,6-7H2,1-5H3,(H2,12,15)
InChIKeyHVKUFZPALFJHPT-UHFFFAOYSA-N
XLogP1.81
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Meturedepa
CID 15456
AB-182
CID 41190

Frequently Asked Questions

What is the IUPAC name of 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate?
The IUPAC name of 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate (CID 20975671) is 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate.
What is the SMILES notation for 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate?
The canonical SMILES for 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate is CC(OC(N)=O)P(=O)(N1CC1(C)C)N1CC1(C)C.
What is the InChIKey of 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate?
The InChIKey is HVKUFZPALFJHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N3O3P/c1-8(17-9(12)15)18(16,13-6-10(13,2)3)14-7-11(14,4)5/h8H,6-7H2,1-5H3,(H2,12,15).
What are the key properties of 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate?
1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate has a molecular weight of 275.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate is sourced from PubChem (CID 20975671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).