3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate

C11H19NO4 — CID 19973365

IUPAC3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate
SMILESCOC(=O)C(CN1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)8(9(13)15-4)7-12-5-6-12/h8H,5-7H2,1-4H3
InChIKeyBAKVVKPWANHIGU-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.43
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate

3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate (PubChem CID 19973365) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate
PubChem CID19973365
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate
SMILESCOC(=O)C(CN1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)8(9(13)15-4)7-12-5-6-12/h8H,5-7H2,1-4H3
InChIKeyBAKVVKPWANHIGU-UHFFFAOYSA-N
XLogP0.43
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate (CID 19973365) is 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate is COC(=O)C(CN1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate?
The InChIKey is BAKVVKPWANHIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)8(9(13)15-4)7-12-5-6-12/h8H,5-7H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate has a molecular weight of 229.28 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-(aziridin-1-ylmethyl)propanedioate is sourced from PubChem (CID 19973365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).