[1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid

C22H27Br2NO3 — CID 67418645

IUPAC[1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(COCc1ccccc1CBr)Cc1ccc(Br)cc1
InChIInChI=1S/C22H27Br2NO3/c1-22(2,3)25(21(26)27)20(12-16-8-10-19(24)11-9-16)15-28-14-18-7-5-4-6-17(18)13-23/h4-11,20H,12-15H2,1-3H3,(H,26,27)
InChIKeyZMURYBGLGMTKDI-UHFFFAOYSA-N
MW513.27 g/mol
LogP6.25
Rot. Bonds8

About [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid

[1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid (PubChem CID 67418645) has the molecular formula C22H27Br2NO3 and a molecular weight of 513.27 g/mol. Its IUPAC name is [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid
PubChem CID67418645
Molecular FormulaC22H27Br2NO3
Molecular Weight513.27 g/mol
Exact Mass511.04
IUPAC Name[1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(COCc1ccccc1CBr)Cc1ccc(Br)cc1
InChIInChI=1S/C22H27Br2NO3/c1-22(2,3)25(21(26)27)20(12-16-8-10-19(24)11-9-16)15-28-14-18-7-5-4-6-17(18)13-23/h4-11,20H,12-15H2,1-3H3,(H,26,27)
InChIKeyZMURYBGLGMTKDI-UHFFFAOYSA-N
XLogP6.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.27
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
tert-butyl-[5-[2-(hydroxymethyl)phenyl]-1-phenylpentan-2-yl]carbamic acid
CID 71269237
5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate
CID 6613027
tert-butyl-[(2R)-1-oxo-1-phenylpropan-2-yl]carbamic acid
CID 118294491
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57367540
tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67430309
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid (CID 67418645) is [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C(COCc1ccccc1CBr)Cc1ccc(Br)cc1.
What is the InChIKey of [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid?
The InChIKey is ZMURYBGLGMTKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Br2NO3/c1-22(2,3)25(21(26)27)20(12-16-8-10-19(24)11-9-16)15-28-14-18-7-5-4-6-17(18)13-23/h4-11,20H,12-15H2,1-3H3,(H,26,27).
What are the key properties of [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid?
[1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid has a molecular weight of 513.27 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67418645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).