tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H26BrNO4 — CID 121232074

IUPACtert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(Br)c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26BrNO4/c1-12(19)13-8-10-14(11-9-13)20(15(21)23-17(2,3)4)16(22)24-18(5,6)7/h8-12H,1-7H3
InChIKeyBBOPNXSKRGWNQM-UHFFFAOYSA-N
MW400.31 g/mol
LogP5.82
Rot. Bonds2

About tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 121232074) has the molecular formula C18H26BrNO4 and a molecular weight of 400.31 g/mol. Its IUPAC name is tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID121232074
Molecular FormulaC18H26BrNO4
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Nametert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(Br)c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26BrNO4/c1-12(19)13-8-10-14(11-9-13)20(15(21)23-17(2,3)4)16(22)24-18(5,6)7/h8-12H,1-7H3
InChIKeyBBOPNXSKRGWNQM-UHFFFAOYSA-N
XLogP5.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl N-(1,6-dimethylpyridin-1-ium-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate iodide
CID 121472665
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-acetyl-N-pyridin-4-ylcarbamate
CID 69108647
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
tert-butyl N-[4-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]phenyl]-N-methylcarbamate
CID 130215373
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate
CID 118509259
tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
CID 143714683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 121232074) is tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(Br)c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is BBOPNXSKRGWNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO4/c1-12(19)13-8-10-14(11-9-13)20(15(21)23-17(2,3)4)16(22)24-18(5,6)7/h8-12H,1-7H3.
What are the key properties of tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 400.31 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 121232074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).