butyl 4-amino-3-methylbutanoate

C9H19NO2 — CID 81073064

IUPACbutyl 4-amino-3-methylbutanoate
SMILESCCCCOC(=O)CC(C)CN
InChIInChI=1S/C9H19NO2/c1-3-4-5-12-9(11)6-8(2)7-10/h8H,3-7,10H2,1-2H3
InChIKeyWQSNXDZQJUPXFJ-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.31
Rot. Bonds6

About butyl 4-amino-3-methylbutanoate

butyl 4-amino-3-methylbutanoate (PubChem CID 81073064) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is butyl 4-amino-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 4-amino-3-methylbutanoate
PubChem CID81073064
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Namebutyl 4-amino-3-methylbutanoate
SMILESCCCCOC(=O)CC(C)CN
InChIInChI=1S/C9H19NO2/c1-3-4-5-12-9(11)6-8(2)7-10/h8H,3-7,10H2,1-2H3
InChIKeyWQSNXDZQJUPXFJ-UHFFFAOYSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-3-methylbutanoate?
The IUPAC name of butyl 4-amino-3-methylbutanoate (CID 81073064) is butyl 4-amino-3-methylbutanoate.
What is the SMILES notation for butyl 4-amino-3-methylbutanoate?
The canonical SMILES for butyl 4-amino-3-methylbutanoate is CCCCOC(=O)CC(C)CN.
What is the InChIKey of butyl 4-amino-3-methylbutanoate?
The InChIKey is WQSNXDZQJUPXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-4-5-12-9(11)6-8(2)7-10/h8H,3-7,10H2,1-2H3.
What are the key properties of butyl 4-amino-3-methylbutanoate?
butyl 4-amino-3-methylbutanoate has a molecular weight of 173.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-3-methylbutanoate is sourced from PubChem (CID 81073064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).