tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride

C13H20ClNO2 — CID 67395949

IUPACtert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
SMILESC[C@@H](N)c1ccc(C(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-9(14)10-5-7-11(8-6-10)12(15)16-13(2,3)4;/h5-9H,14H2,1-4H3;1H/t9-;/m1./s1
InChIKeyUKDAGIHHTVPVOV-SBSPUUFOSA-N
MW257.76 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride

tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride (PubChem CID 67395949) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
PubChem CID67395949
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Nametert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
SMILESC[C@@H](N)c1ccc(C(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-9(14)10-5-7-11(8-6-10)12(15)16-13(2,3)4;/h5-9H,14H2,1-4H3;1H/t9-;/m1./s1
InChIKeyUKDAGIHHTVPVOV-SBSPUUFOSA-N
XLogP3.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride 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 4-(1-bromoethyl)benzoate
CID 67484052
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
1-[4-(1-aminoethyl)phenyl]ethanone
CID 45086260

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride?
The IUPAC name of tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride (CID 67395949) is tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride?
The canonical SMILES for tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride is C[C@@H](N)c1ccc(C(=O)OC(C)(C)C)cc1.Cl.
What is the InChIKey of tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride?
The InChIKey is UKDAGIHHTVPVOV-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-9(14)10-5-7-11(8-6-10)12(15)16-13(2,3)4;/h5-9H,14H2,1-4H3;1H/t9-;/m1./s1.
What are the key properties of tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride?
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride is sourced from PubChem (CID 67395949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).