tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate

C32H39NO5S — CID 132521820

IUPACtert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)OC(C)(C)C)[C@H]3CC=CC=C[C@@]3(C(=O)C(C)(C)C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C32H39NO5S/c1-22-17-19-24(20-18-22)39(36,37)33-26(28(34)38-31(5,6)7)25-16-12-9-13-21-32(25,29(35)30(2,3)4)27(33)23-14-10-8-11-15-23/h8-15,17-21,25-27H,16H2,1-7H3/t25-,26+,27+,32+/m1/s1
InChIKeyLOUGIKJKFRMEQH-ZPCULFKHSA-N
MW549.73 g/mol
LogP6.18
Rot. Bonds5

About tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate

tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (PubChem CID 132521820) has the molecular formula C32H39NO5S and a molecular weight of 549.73 g/mol. Its IUPAC name is tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
PubChem CID132521820
Molecular FormulaC32H39NO5S
Molecular Weight549.73 g/mol
Exact Mass549.25
IUPAC Nametert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)OC(C)(C)C)[C@H]3CC=CC=C[C@@]3(C(=O)C(C)(C)C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C32H39NO5S/c1-22-17-19-24(20-18-22)39(36,37)33-26(28(34)38-31(5,6)7)25-16-12-9-13-21-32(25,29(35)30(2,3)4)27(33)23-14-10-8-11-15-23/h8-15,17-21,25-27H,16H2,1-7H3/t25-,26+,27+,32+/m1/s1
InChIKeyLOUGIKJKFRMEQH-ZPCULFKHSA-N
XLogP6.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate with MolForge

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Related Compounds

ethyl (2R,3aR,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 84223989
ethyl (2S,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 124809697
ethyl (2S,3aS,8aS)-1-(4-tert-butylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 121605847
(2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
CID 124805887
ethyl (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylate
CID 125399323
(2RS,5SR)-5-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 69596768
ethyl (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 69596800
ethyl (2R,5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 69596844
ethyl (5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 70005198
ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 70005528
Ethyl 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 77690135
methyl (2RS,5SR)-5-(4-fluoro-phenyl)-1-(4-ethyl-benzenesulfonyl)-pyrrolidine-2-carboxylate
CID 86584369

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (CID 132521820) is tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)OC(C)(C)C)[C@H]3CC=CC=C[C@@]3(C(=O)C(C)(C)C)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The InChIKey is LOUGIKJKFRMEQH-ZPCULFKHSA-N. The full InChI is InChI=1S/C32H39NO5S/c1-22-17-19-24(20-18-22)39(36,37)33-26(28(34)38-31(5,6)7)25-16-12-9-13-21-32(25,29(35)30(2,3)4)27(33)23-14-10-8-11-15-23/h8-15,17-21,25-27H,16H2,1-7H3/t25-,26+,27+,32+/m1/s1.
What are the key properties of tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate has a molecular weight of 549.73 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,3aS,8aS)-3a-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 132521820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).