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

C20H22BrNO2 — CID 101250740

IUPACtert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1Br)/N=C/c1ccccc1
InChIInChI=1S/C20H22BrNO2/c1-20(2,3)24-19(23)18(13-16-11-7-8-12-17(16)21)22-14-15-9-5-4-6-10-15/h4-12,14,18H,13H2,1-3H3/b22-14+/t18-/m0/s1
InChIKeyPUZJRTNLBGAKAY-OVBDPADQSA-N
MW388.31 g/mol
LogP4.82
Rot. Bonds5

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

tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate (PubChem CID 101250740) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate
PubChem CID101250740
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Nametert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1Br)/N=C/c1ccccc1
InChIInChI=1S/C20H22BrNO2/c1-20(2,3)24-19(23)18(13-16-11-7-8-12-17(16)21)22-14-15-9-5-4-6-10-15/h4-12,14,18H,13H2,1-3H3/b22-14+/t18-/m0/s1
InChIKeyPUZJRTNLBGAKAY-OVBDPADQSA-N
XLogP4.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate
CID 101036818
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
CID 10386599
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 155017707
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22811500
tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate
CID 174771719

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate (CID 101250740) is tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1Br)/N=C/c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate?
The InChIKey is PUZJRTNLBGAKAY-OVBDPADQSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-20(2,3)24-19(23)18(13-16-11-7-8-12-17(16)21)22-14-15-9-5-4-6-10-15/h4-12,14,18H,13H2,1-3H3/b22-14+/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate?
tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate has a molecular weight of 388.31 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate is sourced from PubChem (CID 101250740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).