tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate

C15H22BrNO2 — CID 81375746

IUPACtert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate
SMILESCC(N[C@@H](C)c1cccc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO2/c1-10(12-7-6-8-13(16)9-12)17-11(2)14(18)19-15(3,4)5/h6-11,17H,1-5H3/t10-,11?/m0/s1
InChIKeyOJECGELJEVIGLS-VUWPPUDQSA-N
MW328.25 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate

tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate (PubChem CID 81375746) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate
PubChem CID81375746
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Nametert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate
SMILESCC(N[C@@H](C)c1cccc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO2/c1-10(12-7-6-8-13(16)9-12)17-11(2)14(18)19-15(3,4)5/h6-11,17H,1-5H3/t10-,11?/m0/s1
InChIKeyOJECGELJEVIGLS-VUWPPUDQSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoate
CID 81358939
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-N-tert-butylpropanamide
CID 81382467
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 81381272
tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
CID 46900208
(3R)-3-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanamide
CID 96528244
tert-butyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 64689516
tert-butyl 2-[1-(4-chlorophenyl)ethylamino]propanoate
CID 64686510
tert-butyl N-[4-[1-(3-bromophenyl)ethylcarbamoyl]phenyl]carbamate
CID 55575237
3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 115426897
2-[1-(3-bromophenyl)ethylamino]-N,N-diethylpropanamide
CID 43426627
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
2-[1-(3-bromophenyl)ethylamino]-2-phenylacetamide
CID 56811839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate (CID 81375746) is tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate is CC(N[C@@H](C)c1cccc(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate?
The InChIKey is OJECGELJEVIGLS-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-10(12-7-6-8-13(16)9-12)17-11(2)14(18)19-15(3,4)5/h6-11,17H,1-5H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate?
tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate has a molecular weight of 328.25 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate is sourced from PubChem (CID 81375746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).