tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate

C18H28BrNO4 — CID 126677137

IUPACtert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate
SMILESCC(C)COC(O)CN(Cc1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrNO4/c1-13(2)12-23-16(21)11-20(17(22)24-18(3,4)5)10-14-6-8-15(19)9-7-14/h6-9,13,16,21H,10-12H2,1-5H3
InChIKeyDAUPGHXOBISLOJ-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.18
Rot. Bonds7

About tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate

tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate (PubChem CID 126677137) has the molecular formula C18H28BrNO4 and a molecular weight of 402.33 g/mol. Its IUPAC name is tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate
PubChem CID126677137
Molecular FormulaC18H28BrNO4
Molecular Weight402.33 g/mol
Exact Mass401.12
IUPAC Nametert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate
SMILESCC(C)COC(O)CN(Cc1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrNO4/c1-13(2)12-23-16(21)11-20(17(22)24-18(3,4)5)10-14-6-8-15(19)9-7-14/h6-9,13,16,21H,10-12H2,1-5H3
InChIKeyDAUPGHXOBISLOJ-UHFFFAOYSA-N
XLogP4.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
CID 67617922
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium
CID 102024480
tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 171601787
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate
CID 58531470
tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 106707116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate (CID 126677137) is tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate is CC(C)COC(O)CN(Cc1ccc(Br)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate?
The InChIKey is DAUPGHXOBISLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO4/c1-13(2)12-23-16(21)11-20(17(22)24-18(3,4)5)10-14-6-8-15(19)9-7-14/h6-9,13,16,21H,10-12H2,1-5H3.
What are the key properties of tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate?
tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate has a molecular weight of 402.33 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate is sourced from PubChem (CID 126677137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).