tert-butyl 3-(benzylamino)propanoate

C14H21NO2 — CID 10776134

IUPACtert-butyl 3-(benzylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)9-10-15-11-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3
InChIKeyGUQYIGJNMMWKCS-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl 3-(benzylamino)propanoate

tert-butyl 3-(benzylamino)propanoate (PubChem CID 10776134) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl 3-(benzylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(benzylamino)propanoate
PubChem CID10776134
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl 3-(benzylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)9-10-15-11-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3
InChIKeyGUQYIGJNMMWKCS-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.51
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-(benzylamino)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-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
CID 22026217
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
3-(benzylamino)propyl tert-butyl carbonate
CID 82533606
tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
CID 89023446
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
CID 164606767
tert-butyl N-[2-(benzylamino)ethyl]-N-tert-butylcarbamate
CID 107444459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzylamino)propanoate?
The IUPAC name of tert-butyl 3-(benzylamino)propanoate (CID 10776134) is tert-butyl 3-(benzylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(benzylamino)propanoate?
The canonical SMILES for tert-butyl 3-(benzylamino)propanoate is CC(C)(C)OC(=O)CCNCc1ccccc1.
What is the InChIKey of tert-butyl 3-(benzylamino)propanoate?
The InChIKey is GUQYIGJNMMWKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,3)17-13(16)9-10-15-11-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-(benzylamino)propanoate?
tert-butyl 3-(benzylamino)propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzylamino)propanoate is sourced from PubChem (CID 10776134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).