1-O-amino 4-O-methyl 2-methylidenebutanedioate

C6H9NO4 — CID 163455319

IUPAC1-O-amino 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)ON
InChIInChI=1S/C6H9NO4/c1-4(6(9)11-7)3-5(8)10-2/h1,3,7H2,2H3
InChIKeyBJYRTOBTGCZTMR-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.48
Rot. Bonds3

About 1-O-amino 4-O-methyl 2-methylidenebutanedioate

1-O-amino 4-O-methyl 2-methylidenebutanedioate (PubChem CID 163455319) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 1-O-amino 4-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-amino 4-O-methyl 2-methylidenebutanedioate
PubChem CID163455319
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name1-O-amino 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)ON
InChIInChI=1S/C6H9NO4/c1-4(6(9)11-7)3-5(8)10-2/h1,3,7H2,2H3
InChIKeyBJYRTOBTGCZTMR-UHFFFAOYSA-N
XLogP-0.48
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-amino 4-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-amino 4-O-methyl 2-methylidenebutanedioate (CID 163455319) is 1-O-amino 4-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-amino 4-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-amino 4-O-methyl 2-methylidenebutanedioate is C=C(CC(=O)OC)C(=O)ON.
What is the InChIKey of 1-O-amino 4-O-methyl 2-methylidenebutanedioate?
The InChIKey is BJYRTOBTGCZTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(6(9)11-7)3-5(8)10-2/h1,3,7H2,2H3.
What are the key properties of 1-O-amino 4-O-methyl 2-methylidenebutanedioate?
1-O-amino 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 159.14 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-amino 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 163455319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).