tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H26BrNO4 — CID 162528064

IUPACtert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc2ccc(Br)cc2c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrNO4/c1-13-8-9-14-10-11-15(22)12-16(14)17(13)23(18(24)26-20(2,3)4)19(25)27-21(5,6)7/h8-12H,1-7H3
InChIKeyPORJPQNVNWJBSN-UHFFFAOYSA-N
MW436.35 g/mol
LogP6.59
Rot. Bonds1

About tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 162528064) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID162528064
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Nametert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc2ccc(Br)cc2c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrNO4/c1-13-8-9-14-10-11-15(22)12-16(14)17(13)23(18(24)26-20(2,3)4)19(25)27-21(5,6)7/h8-12H,1-7H3
InChIKeyPORJPQNVNWJBSN-UHFFFAOYSA-N
XLogP6.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 162528064) is tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccc2ccc(Br)cc2c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is PORJPQNVNWJBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-13-8-9-14-10-11-15(22)12-16(14)17(13)23(18(24)26-20(2,3)4)19(25)27-21(5,6)7/h8-12H,1-7H3.
What are the key properties of tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 436.35 g/mol, XLogP of 6.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 162528064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).