tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate

C16H31NO2 — CID 103252764

IUPACtert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate
SMILESCC1CCC(CCNCCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31NO2/c1-13-5-7-14(8-6-13)9-11-17-12-10-15(18)19-16(2,3)4/h13-14,17H,5-12H2,1-4H3
InChIKeyADVZZHBSCFOALN-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate

tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate (PubChem CID 103252764) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate
PubChem CID103252764
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Nametert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate
SMILESCC1CCC(CCNCCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31NO2/c1-13-5-7-14(8-6-13)9-11-17-12-10-15(18)19-16(2,3)4/h13-14,17H,5-12H2,1-4H3
InChIKeyADVZZHBSCFOALN-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(4-methylcyclohexyl)amino]propanoate
CID 103268828
tert-butyl 3-[(4-propylcyclohexyl)amino]propanoate
CID 113243263
tert-butyl 2-[(4-methylcyclohexyl)methylamino]acetate
CID 63243388
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
[2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
CID 169057635
tert-butyl 2-(2-cyclohexylethylamino)acetate
CID 60920745
tert-butyl 3-[(2-methylcyclopentyl)methylamino]propanoate
CID 107419495
tert-butyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107166442
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
N-tert-butyl-3-[(4-methylcyclohexyl)methylamino]propanamide
CID 112688557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate?
The IUPAC name of tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate (CID 103252764) is tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate?
The canonical SMILES for tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate is CC1CCC(CCNCCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate?
The InChIKey is ADVZZHBSCFOALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-13-5-7-14(8-6-13)9-11-17-12-10-15(18)19-16(2,3)4/h13-14,17H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate?
tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate has a molecular weight of 269.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate is sourced from PubChem (CID 103252764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).