tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane

C15H24BrNO3 — CID 144536105

IUPACtert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
SMILESCCC.COc1ccc(Br)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H16BrNO3.C3H8/c1-12(2,3)17-11(15)14-9-7-8(13)5-6-10(9)16-4;1-3-2/h5-7H,1-4H3,(H,14,15);3H2,1-2H3
InChIKeyBJSSWQJNMVYTTI-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.22
Rot. Bonds2

About tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane

tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane (PubChem CID 144536105) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
PubChem CID144536105
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC Nametert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
SMILESCCC.COc1ccc(Br)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H16BrNO3.C3H8/c1-12(2,3)17-11(15)14-9-7-8(13)5-6-10(9)16-4;1-3-2/h5-7H,1-4H3,(H,14,15);3H2,1-2H3
InChIKeyBJSSWQJNMVYTTI-UHFFFAOYSA-N
XLogP5.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
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2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
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tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate
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2-hydroxyethyl N-(5-bromo-2-methoxyphenyl)carbamate
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tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane?
The IUPAC name of tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane (CID 144536105) is tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane.
What is the SMILES notation for tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane?
The canonical SMILES for tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane is CCC.COc1ccc(Br)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane?
The InChIKey is BJSSWQJNMVYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3.C3H8/c1-12(2,3)17-11(15)14-9-7-8(13)5-6-10(9)16-4;1-3-2/h5-7H,1-4H3,(H,14,15);3H2,1-2H3.
What are the key properties of tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane?
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane has a molecular weight of 346.27 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane is sourced from PubChem (CID 144536105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).