ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate

C14H21NO2 — CID 58417508

IUPACethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
SMILESCCOC(=O)c1ccc([C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-5-17-13(16)11-8-6-10(7-9-11)12(15)14(2,3)4/h6-9,12H,5,15H2,1-4H3/t12-/m1/s1
InChIKeyLLUCYIIJNXCTCD-GFCCVEGCSA-N
MW235.33 g/mol
LogP2.91
Rot. Bonds3

About ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate

ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate (PubChem CID 58417508) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
PubChem CID58417508
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
SMILESCCOC(=O)c1ccc([C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-5-17-13(16)11-8-6-10(7-9-11)12(15)14(2,3)4/h6-9,12H,5,15H2,1-4H3/t12-/m1/s1
InChIKeyLLUCYIIJNXCTCD-GFCCVEGCSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(1-bromopropyl)benzoate
CID 145000592
ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate
CID 69334174
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate?
The IUPAC name of ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate (CID 58417508) is ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate.
What is the SMILES notation for ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate?
The canonical SMILES for ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate is CCOC(=O)c1ccc([C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate?
The InChIKey is LLUCYIIJNXCTCD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-17-13(16)11-8-6-10(7-9-11)12(15)14(2,3)4/h6-9,12H,5,15H2,1-4H3/t12-/m1/s1.
What are the key properties of ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate?
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate has a molecular weight of 235.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate is sourced from PubChem (CID 58417508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).