tert-butyl 4-(methylamino)butanoate;hydrochloride

C9H20ClNO2 — CID 50988532

IUPACtert-butyl 4-(methylamino)butanoate;hydrochloride
SMILESCNCCCC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-9(2,3)12-8(11)6-5-7-10-4;/h10H,5-7H2,1-4H3;1H
InChIKeyKYSYCXRCAOZNEL-UHFFFAOYSA-N
MW209.72 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl 4-(methylamino)butanoate;hydrochloride

tert-butyl 4-(methylamino)butanoate;hydrochloride (PubChem CID 50988532) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is tert-butyl 4-(methylamino)butanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(methylamino)butanoate;hydrochloride
PubChem CID50988532
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Nametert-butyl 4-(methylamino)butanoate;hydrochloride
SMILESCNCCCC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-9(2,3)12-8(11)6-5-7-10-4;/h10H,5-7H2,1-4H3;1H
InChIKeyKYSYCXRCAOZNEL-UHFFFAOYSA-N
XLogP1.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 51.75
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;hydrochloride?
The IUPAC name of tert-butyl 4-(methylamino)butanoate;hydrochloride (CID 50988532) is tert-butyl 4-(methylamino)butanoate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(methylamino)butanoate;hydrochloride?
The canonical SMILES for tert-butyl 4-(methylamino)butanoate;hydrochloride is CNCCCC(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl 4-(methylamino)butanoate;hydrochloride?
The InChIKey is KYSYCXRCAOZNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.ClH/c1-9(2,3)12-8(11)6-5-7-10-4;/h10H,5-7H2,1-4H3;1H.
What are the key properties of tert-butyl 4-(methylamino)butanoate;hydrochloride?
tert-butyl 4-(methylamino)butanoate;hydrochloride has a molecular weight of 209.72 g/mol, XLogP of 1.75, 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;hydrochloride is sourced from PubChem (CID 50988532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).