tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C27H31BrN2O4 — CID 102034653

IUPACtert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCc1cc(Br)c(-c2cccc3ccccc23)c(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H31BrN2O4/c1-17-15-21(28)23(20-14-10-12-18-11-8-9-13-19(18)20)22(16-17)30(25(32)34-27(5,6)7)29-24(31)33-26(2,3)4/h8-16H,1-7H3,(H,29,31)
InChIKeyFZYLQKMPLVNQTG-UHFFFAOYSA-N
MW527.46 g/mol
LogP7.76
Rot. Bonds2

About tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 102034653) has the molecular formula C27H31BrN2O4 and a molecular weight of 527.46 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID102034653
Molecular FormulaC27H31BrN2O4
Molecular Weight527.46 g/mol
Exact Mass526.15
IUPAC Nametert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCc1cc(Br)c(-c2cccc3ccccc23)c(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H31BrN2O4/c1-17-15-21(28)23(20-14-10-12-18-11-8-9-13-19(18)20)22(16-17)30(25(32)34-27(5,6)7)29-24(31)33-26(2,3)4/h8-16H,1-7H3,(H,29,31)
InChIKeyFZYLQKMPLVNQTG-UHFFFAOYSA-N
XLogP7.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[acetyl-(7-hydroxynaphthalen-1-yl)amino]carbamate
CID 54373104
tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 146162860
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839
tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 10621187
ethyl N-(ethoxycarbonylamino)-N-naphthalen-1-ylcarbamate
CID 15532326
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-[2-(naphthalen-1-ylmethylamino)propyl]carbamate
CID 103389782
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
CID 155583435
1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid
CID 154721514

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 102034653) is tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is Cc1cc(Br)c(-c2cccc3ccccc23)c(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is FZYLQKMPLVNQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O4/c1-17-15-21(28)23(20-14-10-12-18-11-8-9-13-19(18)20)22(16-17)30(25(32)34-27(5,6)7)29-24(31)33-26(2,3)4/h8-16H,1-7H3,(H,29,31).
What are the key properties of tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 527.46 g/mol, XLogP of 7.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 102034653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).