ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate

C11H22N3O3P — CID 15456

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IUPACethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate
SMILESCCOC(=O)NP(=O)(N1CC1(C)C)N1CC1(C)C
InChIInChI=1S/C11H22N3O3P/c1-6-17-9(15)12-18(16,13-7-10(13,2)3)14-8-11(14,4)5/h6-8H2,1-5H3,(H,12,15,16)
InChIKeyQTFKTBRIGWJQQL-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.03
Rot. Bonds4

About ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate

ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate (PubChem CID 15456) has the molecular formula C11H22N3O3P and a molecular weight of 275.29 g/mol. Its IUPAC name is ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate.

Molecular Properties

Compound Nameethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate
PubChem CID15456
Molecular FormulaC11H22N3O3P
Molecular Weight275.29 g/mol
Exact Mass275.14
IUPAC Nameethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate
SMILESCCOC(=O)NP(=O)(N1CC1(C)C)N1CC1(C)C
InChIInChI=1S/C11H22N3O3P/c1-6-17-9(15)12-18(16,13-7-10(13,2)3)14-8-11(14,4)5/h6-8H2,1-5H3,(H,12,15,16)
InChIKeyQTFKTBRIGWJQQL-UHFFFAOYSA-N
XLogP2.03
TPSA61.42 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 ≤ 52.03
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

Uredepa
CID 9332
AB-182
CID 41190
Bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamic acid
CID 17898286
ethyl N-bis(2,2,3,3-tetramethylaziridin-1-yl)phosphorylcarbamate
CID 59892952
bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamic acid;ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate
CID 17898285
1-Bis(2,2-dimethylaziridin-1-yl)phosphorylethyl carbamate
CID 20975671
ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphoryl-N-hydroxycarbamate
CID 101926626

Frequently Asked Questions

What is the IUPAC name of ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate?
The IUPAC name of ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate (CID 15456) is ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate.
What is the SMILES notation for ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate?
The canonical SMILES for ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate is CCOC(=O)NP(=O)(N1CC1(C)C)N1CC1(C)C.
What is the InChIKey of ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate?
The InChIKey is QTFKTBRIGWJQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N3O3P/c1-6-17-9(15)12-18(16,13-7-10(13,2)3)14-8-11(14,4)5/h6-8H2,1-5H3,(H,12,15,16).
What are the key properties of ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate?
ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate has a molecular weight of 275.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-bis(2,2-dimethylaziridin-1-yl)phosphorylcarbamate is sourced from PubChem (CID 15456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).