methyl 4,4-diaminobutanoate

C5H12N2O2 — CID 87755371

IUPACmethyl 4,4-diaminobutanoate
SMILESCOC(=O)CCC(N)N
InChIInChI=1S/C5H12N2O2/c1-9-5(8)3-2-4(6)7/h4H,2-3,6-7H2,1H3
InChIKeyYOVUORRDKZZVGX-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.82
Rot. Bonds3

About methyl 4,4-diaminobutanoate

methyl 4,4-diaminobutanoate (PubChem CID 87755371) has the molecular formula C5H12N2O2 and a molecular weight of 132.16 g/mol. Its IUPAC name is methyl 4,4-diaminobutanoate.

Molecular Properties

Compound Namemethyl 4,4-diaminobutanoate
PubChem CID87755371
Molecular FormulaC5H12N2O2
Molecular Weight132.16 g/mol
Exact Mass132.09
IUPAC Namemethyl 4,4-diaminobutanoate
SMILESCOC(=O)CCC(N)N
InChIInChI=1S/C5H12N2O2/c1-9-5(8)3-2-4(6)7/h4H,2-3,6-7H2,1H3
InChIKeyYOVUORRDKZZVGX-UHFFFAOYSA-N
XLogP-0.82
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Ammoniobutanoate
CID 6992099
Methyl 4-aminobutanoate
CID 18614
gamma-Aminobutyrate
CID 5460232
gamma-Aminobutyric acid ethyl ester
CID 23365
4-Methoxy-4-oxobutan-1-aminium chloride
CID 25623
4-Aminobutyrate ethyl hydrochloride
CID 12649661
Ethyl gamma-aminobutyrate hydrochloride
CID 23364
4-Aminobutyric acid methyl ester hydrochloride
CID 2756383
Butyl 4-aminobutanoate
CID 14697327
Methyl 4-(methylamino)butanoate
CID 14769104
Methyl 4-amino-2-methylbutanoate hydrochloride
CID 14435432
Methyl 4-amino-3-methylbutanoate hydrochloride
CID 87219478

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-diaminobutanoate?
The IUPAC name of methyl 4,4-diaminobutanoate (CID 87755371) is methyl 4,4-diaminobutanoate.
What is the SMILES notation for methyl 4,4-diaminobutanoate?
The canonical SMILES for methyl 4,4-diaminobutanoate is COC(=O)CCC(N)N.
What is the InChIKey of methyl 4,4-diaminobutanoate?
The InChIKey is YOVUORRDKZZVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2/c1-9-5(8)3-2-4(6)7/h4H,2-3,6-7H2,1H3.
What are the key properties of methyl 4,4-diaminobutanoate?
methyl 4,4-diaminobutanoate has a molecular weight of 132.16 g/mol, XLogP of -0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-diaminobutanoate is sourced from PubChem (CID 87755371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).