tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate

C13H18BrNO2 — CID 11130344

IUPACtert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)c1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)8-11(15)9-6-4-5-7-10(9)14/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1
InChIKeyJACILSUWVAAISC-NSHDSACASA-N
MW300.20 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate

tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate (PubChem CID 11130344) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
PubChem CID11130344
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nametert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)c1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)8-11(15)9-6-4-5-7-10(9)14/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1
InChIKeyJACILSUWVAAISC-NSHDSACASA-N
XLogP3.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388359
tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate
CID 159571434
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
CID 171240901
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate?
The IUPAC name of tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate (CID 11130344) is tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate is CC(C)(C)OC(=O)C[C@H](N)c1ccccc1Br.
What is the InChIKey of tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate?
The InChIKey is JACILSUWVAAISC-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)8-11(15)9-6-4-5-7-10(9)14/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate?
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate has a molecular weight of 300.20 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate is sourced from PubChem (CID 11130344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).