tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate

C16H22BrNO2 — CID 174771719

IUPACtert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate
SMILES[H]/N=C(/C[C@H](C)Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO2/c1-11(9-12-7-5-6-8-13(12)17)10-14(18)15(19)20-16(2,3)4/h5-8,11,18H,9-10H2,1-4H3/b18-14-/t11-/m1/s1
InChIKeyYCGHMTQUQKPYHZ-GMVXBXSFSA-N
MW340.26 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate

tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate (PubChem CID 174771719) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate
PubChem CID174771719
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate
SMILES[H]/N=C(/C[C@H](C)Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO2/c1-11(9-12-7-5-6-8-13(12)17)10-14(18)15(19)20-16(2,3)4/h5-8,11,18H,9-10H2,1-4H3/b18-14-/t11-/m1/s1
InChIKeyYCGHMTQUQKPYHZ-GMVXBXSFSA-N
XLogP4.38
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
CID 174377024
2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174715179
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 155017707
tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate
CID 101250740
(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate
CID 102132563
methyl 2-(2-bromophenyl)ethanimidate
CID 62830195
tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate
CID 174579494
(3S)-3-[[(2R)-1-(2-bromophenyl)propan-2-yl]amino]butanamide
CID 97102943
(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
1-(2-bromophenyl)-2-methylpentan-3-one
CID 10967063

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate?
The IUPAC name of tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate (CID 174771719) is tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate.
What is the SMILES notation for tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate?
The canonical SMILES for tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate is [H]/N=C(/C[C@H](C)Cc1ccccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate?
The InChIKey is YCGHMTQUQKPYHZ-GMVXBXSFSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(9-12-7-5-6-8-13(12)17)10-14(18)15(19)20-16(2,3)4/h5-8,11,18H,9-10H2,1-4H3/b18-14-/t11-/m1/s1.
What are the key properties of tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate?
tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate has a molecular weight of 340.26 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate is sourced from PubChem (CID 174771719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).