6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide

C16H21BrN2O2 — CID 114946445

IUPAC6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
SMILESCc1cccc(NC(=O)C2(N)C3CCOC3C2(C)C)c1Br
InChIInChI=1S/C16H21BrN2O2/c1-9-5-4-6-11(12(9)17)19-14(20)16(18)10-7-8-21-13(10)15(16,2)3/h4-6,10,13H,7-8,18H2,1-3H3,(H,19,20)
InChIKeyXULUJTTVEILUQT-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.84
Rot. Bonds2

About 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide

6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide (PubChem CID 114946445) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
PubChem CID114946445
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
SMILESCc1cccc(NC(=O)C2(N)C3CCOC3C2(C)C)c1Br
InChIInChI=1S/C16H21BrN2O2/c1-9-5-4-6-11(12(9)17)19-14(20)16(18)10-7-8-21-13(10)15(16,2)3/h4-6,10,13H,7-8,18H2,1-3H3,(H,19,20)
InChIKeyXULUJTTVEILUQT-UHFFFAOYSA-N
XLogP2.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide with MolForge

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Related Compounds

6-amino-N-(3-bromophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945125
6-amino-N-(2,6-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945252
6-amino-N-(2-fluoro-4-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945241
6-amino-N-(5-bromo-3-methyl-2-pyridinyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946546
6-amino-N-(2-chloro-4-methyl-3-pyridinyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946248
7-amino-8,8-dimethyl-N-(3-methyl-4-pyridinyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946068
6-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946250
6-amino-7,7-dimethyl-N-(1-thiophen-2-ylethyl)-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945373
6-amino-N-tert-butyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945014
7-amino-8,8-dimethyl-N-pyrimidin-2-yl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945201
6-amino-7,7-dimethyl-N-(1-methylcyclohexyl)-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945890
(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 114945932

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide?
The IUPAC name of 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide (CID 114946445) is 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide.
What is the SMILES notation for 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide?
The canonical SMILES for 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide is Cc1cccc(NC(=O)C2(N)C3CCOC3C2(C)C)c1Br.
What is the InChIKey of 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide?
The InChIKey is XULUJTTVEILUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-9-5-4-6-11(12(9)17)19-14(20)16(18)10-7-8-21-13(10)15(16,2)3/h4-6,10,13H,7-8,18H2,1-3H3,(H,19,20).
What are the key properties of 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide?
6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide has a molecular weight of 353.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2-bromo-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide is sourced from PubChem (CID 114946445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).