(1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C21H35NO3S — CID 58446736

IUPAC(1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)C[C@@]23CC[C@@](C)(CC2=O)C3(C)C)C1
InChIInChI=1S/C21H35NO3S/c1-17(2)9-15-10-19(5,12-17)13-22(15)26(24,25)14-21-8-7-20(6,11-16(21)23)18(21,3)4/h15H,7-14H2,1-6H3/t15?,19?,20-,21-/m0/s1
InChIKeyRAYWQIUMCJYZOQ-NYZJOLKASA-N
MW381.58 g/mol
LogP4.00
Rot. Bonds3

About (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

(1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 58446736) has the molecular formula C21H35NO3S and a molecular weight of 381.58 g/mol. Its IUPAC name is (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID58446736
Molecular FormulaC21H35NO3S
Molecular Weight381.58 g/mol
Exact Mass381.23
IUPAC Name(1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)C[C@@]23CC[C@@](C)(CC2=O)C3(C)C)C1
InChIInChI=1S/C21H35NO3S/c1-17(2)9-15-10-19(5,12-17)13-22(15)26(24,25)14-21-8-7-20(6,11-16(21)23)18(21,3)4/h15H,7-14H2,1-6H3/t15?,19?,20-,21-/m0/s1
InChIKeyRAYWQIUMCJYZOQ-NYZJOLKASA-N
XLogP4.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 58446736) is (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)CC2CC(C)(CN2S(=O)(=O)C[C@@]23CC[C@@](C)(CC2=O)C3(C)C)C1.
What is the InChIKey of (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is RAYWQIUMCJYZOQ-NYZJOLKASA-N. The full InChI is InChI=1S/C21H35NO3S/c1-17(2)9-15-10-19(5,12-17)13-22(15)26(24,25)14-21-8-7-20(6,11-16(21)23)18(21,3)4/h15H,7-14H2,1-6H3/t15?,19?,20-,21-/m0/s1.
What are the key properties of (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 381.58 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 58446736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).