[(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate

C22H27NO4S — CID 102129908

IUPAC[(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate
SMILESCC1=CC(OC(=O)C(C)(C)C)=CC=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C22H27NO4S/c1-15-6-10-19(11-7-15)28(25,26)23-13-17-8-9-18(12-16(2)20(17)14-23)27-21(24)22(3,4)5/h6-12,20H,13-14H2,1-5H3/t20-/m1/s1
InChIKeyLWUXHMFWLJINCY-HXUWFJFHSA-N
MW401.53 g/mol
LogP3.98
Rot. Bonds3

About [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate

[(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate (PubChem CID 102129908) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate
PubChem CID102129908
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name[(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate
SMILESCC1=CC(OC(=O)C(C)(C)C)=CC=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C22H27NO4S/c1-15-6-10-19(11-7-15)28(25,26)23-13-17-8-9-18(12-16(2)20(17)14-23)27-21(24)22(3,4)5/h6-12,20H,13-14H2,1-5H3/t20-/m1/s1
InChIKeyLWUXHMFWLJINCY-HXUWFJFHSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate (CID 102129908) is [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate is CC1=CC(OC(=O)C(C)(C)C)=CC=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12.
What is the InChIKey of [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate?
The InChIKey is LWUXHMFWLJINCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-15-6-10-19(11-7-15)28(25,26)23-13-17-8-9-18(12-16(2)20(17)14-23)27-21(24)22(3,4)5/h6-12,20H,13-14H2,1-5H3/t20-/m1/s1.
What are the key properties of [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate?
[(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate has a molecular weight of 401.53 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,3a-dihydro-1H-cyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102129908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).