tert-butyl 3-[(1R)-1-aminopropyl]benzoate

C14H21NO2 — CID 66935281

IUPACtert-butyl 3-[(1R)-1-aminopropyl]benzoate
SMILESCC[C@@H](N)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO2/c1-5-12(15)10-7-6-8-11(9-10)13(16)17-14(2,3)4/h6-9,12H,5,15H2,1-4H3/t12-/m1/s1
InChIKeyIUYAUASMEMRBSQ-GFCCVEGCSA-N
MW235.33 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl 3-[(1R)-1-aminopropyl]benzoate

tert-butyl 3-[(1R)-1-aminopropyl]benzoate (PubChem CID 66935281) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-1-aminopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(1R)-1-aminopropyl]benzoate
PubChem CID66935281
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl 3-[(1R)-1-aminopropyl]benzoate
SMILESCC[C@@H](N)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO2/c1-5-12(15)10-7-6-8-11(9-10)13(16)17-14(2,3)4/h6-9,12H,5,15H2,1-4H3/t12-/m1/s1
InChIKeyIUYAUASMEMRBSQ-GFCCVEGCSA-N
XLogP3.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
CID 123261488
tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate
CID 66935124
tert-butyl 2-[(1R)-1-aminopropyl]pyridine-4-carboxylate
CID 66935363
tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 66935032
methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
CID 174449308
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
1-[3-(1-aminopropyl)phenyl]propan-1-amine
CID 20543882
tert-butyl 3-(ethylamino)benzoate
CID 18375541
tert-butyl azulene-5-carboxylate
CID 67371592
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R)-1-aminopropyl]benzoate?
The IUPAC name of tert-butyl 3-[(1R)-1-aminopropyl]benzoate (CID 66935281) is tert-butyl 3-[(1R)-1-aminopropyl]benzoate.
What is the SMILES notation for tert-butyl 3-[(1R)-1-aminopropyl]benzoate?
The canonical SMILES for tert-butyl 3-[(1R)-1-aminopropyl]benzoate is CC[C@@H](N)c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[(1R)-1-aminopropyl]benzoate?
The InChIKey is IUYAUASMEMRBSQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-12(15)10-7-6-8-11(9-10)13(16)17-14(2,3)4/h6-9,12H,5,15H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl 3-[(1R)-1-aminopropyl]benzoate?
tert-butyl 3-[(1R)-1-aminopropyl]benzoate has a molecular weight of 235.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R)-1-aminopropyl]benzoate is sourced from PubChem (CID 66935281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).