4-O-amino 1-O-benzyl butanedioate

C11H13NO4 — CID 54013080

IUPAC4-O-amino 1-O-benzyl butanedioate
SMILESNOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO4/c12-16-11(14)7-6-10(13)15-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2
InChIKeyKTSYAJDVLYDYMJ-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.93
Rot. Bonds5

About 4-O-amino 1-O-benzyl butanedioate

4-O-amino 1-O-benzyl butanedioate (PubChem CID 54013080) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-O-amino 1-O-benzyl butanedioate.

Molecular Properties

Compound Name4-O-amino 1-O-benzyl butanedioate
PubChem CID54013080
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-O-amino 1-O-benzyl butanedioate
SMILESNOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO4/c12-16-11(14)7-6-10(13)15-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2
InChIKeyKTSYAJDVLYDYMJ-UHFFFAOYSA-N
XLogP0.93
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 4-oxoheptanedioate
CID 14639376
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
azane;benzyl 3-phenylpropanoate
CID 175136325
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
benzyl 5-chloro-4-oxopentanoate
CID 150288604
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
benzyl 4-phenylbutanoate
CID 11961623
CID 173397882
CID 173397882
benzyl 4-oxoheptanoate
CID 172815327
benzyl 5-aminooxypentanoate
CID 71521535
benzyl 4-(methylideneamino)-4-oxobutanoate
CID 145216142

Frequently Asked Questions

What is the IUPAC name of 4-O-amino 1-O-benzyl butanedioate?
The IUPAC name of 4-O-amino 1-O-benzyl butanedioate (CID 54013080) is 4-O-amino 1-O-benzyl butanedioate.
What is the SMILES notation for 4-O-amino 1-O-benzyl butanedioate?
The canonical SMILES for 4-O-amino 1-O-benzyl butanedioate is NOC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 4-O-amino 1-O-benzyl butanedioate?
The InChIKey is KTSYAJDVLYDYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-16-11(14)7-6-10(13)15-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2.
What are the key properties of 4-O-amino 1-O-benzyl butanedioate?
4-O-amino 1-O-benzyl butanedioate has a molecular weight of 223.23 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-amino 1-O-benzyl butanedioate is sourced from PubChem (CID 54013080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).