methyl 3-(butylamino)propanoate

C8H17NO2 — CID 15828524

IUPACmethyl 3-(butylamino)propanoate
SMILESCCCCNCCC(=O)OC
InChIInChI=1S/C8H17NO2/c1-3-4-6-9-7-5-8(10)11-2/h9H,3-7H2,1-2H3
InChIKeyJUXSDNMTSOPPRW-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.94
Rot. Bonds6

About methyl 3-(butylamino)propanoate

methyl 3-(butylamino)propanoate (PubChem CID 15828524) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is methyl 3-(butylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(butylamino)propanoate
PubChem CID15828524
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namemethyl 3-(butylamino)propanoate
SMILESCCCCNCCC(=O)OC
InChIInChI=1S/C8H17NO2/c1-3-4-6-9-7-5-8(10)11-2/h9H,3-7H2,1-2H3
InChIKeyJUXSDNMTSOPPRW-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.94
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 methyl 3-(butylamino)propanoate?
The IUPAC name of methyl 3-(butylamino)propanoate (CID 15828524) is methyl 3-(butylamino)propanoate.
What is the SMILES notation for methyl 3-(butylamino)propanoate?
The canonical SMILES for methyl 3-(butylamino)propanoate is CCCCNCCC(=O)OC.
What is the InChIKey of methyl 3-(butylamino)propanoate?
The InChIKey is JUXSDNMTSOPPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-4-6-9-7-5-8(10)11-2/h9H,3-7H2,1-2H3.
What are the key properties of methyl 3-(butylamino)propanoate?
methyl 3-(butylamino)propanoate has a molecular weight of 159.23 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butylamino)propanoate is sourced from PubChem (CID 15828524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).