3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C16H22BrNO3 — CID 41280671

IUPAC3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(OC[C@@H]2CCCO2)c(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)18-15(19)11-6-7-14(13(17)9-11)21-10-12-5-4-8-20-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyMBBOEHCBYVWYGZ-LBPRGKRZSA-N
MW356.26 g/mol
LogP3.54
Rot. Bonds4

About 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 41280671) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID41280671
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(OC[C@@H]2CCCO2)c(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)18-15(19)11-6-7-14(13(17)9-11)21-10-12-5-4-8-20-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyMBBOEHCBYVWYGZ-LBPRGKRZSA-N
XLogP3.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131848
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218870
[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 17131713
propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17131683
[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 17131711
3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131666

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 41280671) is 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is CC(C)(C)NC(=O)c1ccc(OC[C@@H]2CCCO2)c(Br)c1.
What is the InChIKey of 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is MBBOEHCBYVWYGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,3)18-15(19)11-6-7-14(13(17)9-11)21-10-12-5-4-8-20-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 356.26 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 41280671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).