tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C22H34BrNO7 — CID 158687232

IUPACtert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1ccc(NC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C12H16BrNO2.C10H18O5/c1-8-5-6-9(7-10(8)13)14-11(15)16-12(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h5-7H,1-4H3,(H,14,15);1-6H3
InChIKeyIFWVVBPLTQQFRC-UHFFFAOYSA-N
MW504.42 g/mol
LogP6.98
Rot. Bonds1

About tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 158687232) has the molecular formula C22H34BrNO7 and a molecular weight of 504.42 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID158687232
Molecular FormulaC22H34BrNO7
Molecular Weight504.42 g/mol
Exact Mass503.15
IUPAC Nametert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1ccc(NC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C12H16BrNO2.C10H18O5/c1-8-5-6-9(7-10(8)13)14-11(15)16-12(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h5-7H,1-4H3,(H,14,15);1-6H3
InChIKeyIFWVVBPLTQQFRC-UHFFFAOYSA-N
XLogP6.98
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.42
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
CID 164562081
CID 164562081
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate
CID 178182449
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168610066

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 158687232) is tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1ccc(NC(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is IFWVVBPLTQQFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2.C10H18O5/c1-8-5-6-9(7-10(8)13)14-11(15)16-12(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h5-7H,1-4H3,(H,14,15);1-6H3.
What are the key properties of tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 504.42 g/mol, XLogP of 6.98, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 158687232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).