tert-butyl 4-(methylamino)butanoate

C9H19NO2 — CID 14760314

IUPACtert-butyl 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2/c1-9(2,3)12-8(11)6-5-7-10-4/h10H,5-7H2,1-4H3
InChIKeyZXCSNMBUGDAUGE-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.33
Rot. Bonds4

About tert-butyl 4-(methylamino)butanoate

tert-butyl 4-(methylamino)butanoate (PubChem CID 14760314) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is tert-butyl 4-(methylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(methylamino)butanoate
PubChem CID14760314
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nametert-butyl 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2/c1-9(2,3)12-8(11)6-5-7-10-4/h10H,5-7H2,1-4H3
InChIKeyZXCSNMBUGDAUGE-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.33
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 tert-butyl 4-(methylamino)butanoate?
The IUPAC name of tert-butyl 4-(methylamino)butanoate (CID 14760314) is tert-butyl 4-(methylamino)butanoate.
What is the SMILES notation for tert-butyl 4-(methylamino)butanoate?
The canonical SMILES for tert-butyl 4-(methylamino)butanoate is CNCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(methylamino)butanoate?
The InChIKey is ZXCSNMBUGDAUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-9(2,3)12-8(11)6-5-7-10-4/h10H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-(methylamino)butanoate?
tert-butyl 4-(methylamino)butanoate has a molecular weight of 173.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methylamino)butanoate is sourced from PubChem (CID 14760314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).