3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate

C11H21NO4 — CID 87468572

IUPAC3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)C(C)CN
InChIInChI=1S/C11H21NO4/c1-7(6-12)8(9(13)15-5)10(14)16-11(2,3)4/h7-8H,6,12H2,1-5H3
InChIKeyZLYVZLSCMSOFEN-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.71
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate

3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate (PubChem CID 87468572) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate
PubChem CID87468572
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)C(C)CN
InChIInChI=1S/C11H21NO4/c1-7(6-12)8(9(13)15-5)10(14)16-11(2,3)4/h7-8H,6,12H2,1-5H3
InChIKeyZLYVZLSCMSOFEN-UHFFFAOYSA-N
XLogP0.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate (CID 87468572) is 3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate is COC(=O)C(C(=O)OC(C)(C)C)C(C)CN.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate?
The InChIKey is ZLYVZLSCMSOFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(6-12)8(9(13)15-5)10(14)16-11(2,3)4/h7-8H,6,12H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-(1-aminopropan-2-yl)propanedioate has a molecular weight of 231.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 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-(1-aminopropan-2-yl)propanedioate is sourced from PubChem (CID 87468572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).