methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate

C9H18N3O3P — CID 10263983

IUPACmethyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)P(=O)(N1CC1)N1CC1
InChIInChI=1S/C9H18N3O3P/c1-8(9(13)15-3)10(2)16(14,11-4-5-11)12-6-7-12/h8H,4-7H2,1-3H3
InChIKeyGRXYUPZMHYCCKT-UHFFFAOYSA-N
MW247.23 g/mol
LogP0.22
Rot. Bonds5

About methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate

methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate (PubChem CID 10263983) has the molecular formula C9H18N3O3P and a molecular weight of 247.23 g/mol. Its IUPAC name is methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate
PubChem CID10263983
Molecular FormulaC9H18N3O3P
Molecular Weight247.23 g/mol
Exact Mass247.11
IUPAC Namemethyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)P(=O)(N1CC1)N1CC1
InChIInChI=1S/C9H18N3O3P/c1-8(9(13)15-3)10(2)16(14,11-4-5-11)12-6-7-12/h8H,4-7H2,1-3H3
InChIKeyGRXYUPZMHYCCKT-UHFFFAOYSA-N
XLogP0.22
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate?
The IUPAC name of methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate (CID 10263983) is methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate.
What is the SMILES notation for methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate?
The canonical SMILES for methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate is COC(=O)C(C)N(C)P(=O)(N1CC1)N1CC1.
What is the InChIKey of methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate?
The InChIKey is GRXYUPZMHYCCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N3O3P/c1-8(9(13)15-3)10(2)16(14,11-4-5-11)12-6-7-12/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate?
methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate has a molecular weight of 247.23 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(aziridin-1-yl)phosphoryl-methylamino]propanoate is sourced from PubChem (CID 10263983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).