4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

C16H20NO4S- — CID 23307053

IUPAC4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCC1(C)C[C@@H]2C[C@@H](C1)N(S(=O)(=O)c1ccc(C(=O)[O-])cc1)C2
InChIInChI=1S/C16H21NO4S/c1-16(2)8-11-7-13(9-16)17(10-11)22(20,21)14-5-3-12(4-6-14)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/p-1/t11-,13-/m0/s1
InChIKeyVEEXLCLTNSIHPF-AAEUAGOBSA-M
MW322.41 g/mol
LogP1.25
Rot. Bonds3

About 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (PubChem CID 23307053) has the molecular formula C16H20NO4S- and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
PubChem CID23307053
Molecular FormulaC16H20NO4S-
Molecular Weight322.41 g/mol
Exact Mass322.11
IUPAC Name4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCC1(C)C[C@@H]2C[C@@H](C1)N(S(=O)(=O)c1ccc(C(=O)[O-])cc1)C2
InChIInChI=1S/C16H21NO4S/c1-16(2)8-11-7-13(9-16)17(10-11)22(20,21)14-5-3-12(4-6-14)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/p-1/t11-,13-/m0/s1
InChIKeyVEEXLCLTNSIHPF-AAEUAGOBSA-M
XLogP1.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate with MolForge

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Related Compounds

4-[[(1S,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoic acid
CID 6596365
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3622357
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
4-(1-adamantylsulfamoyl)benzoate
CID 7119512
[(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid
CID 69083880
1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone
CID 159150609
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid
CID 104656470
N-(4-methylpiperazin-1-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 4180197

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The IUPAC name of 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (CID 23307053) is 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.
What is the SMILES notation for 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The canonical SMILES for 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is CC1(C)C[C@@H]2C[C@@H](C1)N(S(=O)(=O)c1ccc(C(=O)[O-])cc1)C2.
What is the InChIKey of 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The InChIKey is VEEXLCLTNSIHPF-AAEUAGOBSA-M. The full InChI is InChI=1S/C16H21NO4S/c1-16(2)8-11-7-13(9-16)17(10-11)22(20,21)14-5-3-12(4-6-14)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/p-1/t11-,13-/m0/s1.
What are the key properties of 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate has a molecular weight of 322.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 23307053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).