tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H22BrCl2NO4 — CID 18923634

IUPACtert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C17H22BrCl2NO4/c1-16(2,3)24-14(22)21(15(23)25-17(4,5)6)12-8-7-11(19)10(9-18)13(12)20/h7-8H,9H2,1-6H3
InChIKeyYVNCHBKOUPGNLZ-UHFFFAOYSA-N
MW455.18 g/mol
LogP6.56
Rot. Bonds2

About tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 18923634) has the molecular formula C17H22BrCl2NO4 and a molecular weight of 455.18 g/mol. Its IUPAC name is tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID18923634
Molecular FormulaC17H22BrCl2NO4
Molecular Weight455.18 g/mol
Exact Mass453.01
IUPAC Nametert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C17H22BrCl2NO4/c1-16(2,3)24-14(22)21(15(23)25-17(4,5)6)12-8-7-11(19)10(9-18)13(12)20/h7-8H,9H2,1-6H3
InChIKeyYVNCHBKOUPGNLZ-UHFFFAOYSA-N
XLogP6.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.18
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 18923634) is tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Cl)c(CBr)c1Cl.
What is the InChIKey of tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YVNCHBKOUPGNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrCl2NO4/c1-16(2,3)24-14(22)21(15(23)25-17(4,5)6)12-8-7-11(19)10(9-18)13(12)20/h7-8H,9H2,1-6H3.
What are the key properties of tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 455.18 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 18923634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).