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

C31H37NO5S — CID 132521826

IUPACtert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-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@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H37NO5S/c1-21(2)28(33)31-20-12-8-11-15-25(31)26(29(34)37-30(4,5)6)32(27(31)23-13-9-7-10-14-23)38(35,36)24-18-16-22(3)17-19-24/h7-14,16-21,25-27H,15H2,1-6H3/t25-,26+,27+,31+/m1/s1
InChIKeyHKMJHHZIUGQRTL-ZUBVYRQCSA-N
MW535.71 g/mol
LogP5.79
Rot. Bonds6

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

tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (PubChem CID 132521826) has the molecular formula C31H37NO5S and a molecular weight of 535.71 g/mol. Its IUPAC name is tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
PubChem CID132521826
Molecular FormulaC31H37NO5S
Molecular Weight535.71 g/mol
Exact Mass535.24
IUPAC Nametert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-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@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H37NO5S/c1-21(2)28(33)31-20-12-8-11-15-25(31)26(29(34)37-30(4,5)6)32(27(31)23-13-9-7-10-14-23)38(35,36)24-18-16-22(3)17-19-24/h7-14,16-21,25-27H,15H2,1-6H3/t25-,26+,27+,31+/m1/s1
InChIKeyHKMJHHZIUGQRTL-ZUBVYRQCSA-N
XLogP5.79
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid
CID 134154686
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (CID 132521826) is tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-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@@H]2c2ccccc2)cc1.
What is the InChIKey of tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The InChIKey is HKMJHHZIUGQRTL-ZUBVYRQCSA-N. The full InChI is InChI=1S/C31H37NO5S/c1-21(2)28(33)31-20-12-8-11-15-25(31)26(29(34)37-30(4,5)6)32(27(31)23-13-9-7-10-14-23)38(35,36)24-18-16-22(3)17-19-24/h7-14,16-21,25-27H,15H2,1-6H3/t25-,26+,27+,31+/m1/s1.
What are the key properties of tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
tert-butyl (1S,3S,3aS,8aS)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate has a molecular weight of 535.71 g/mol, XLogP of 5.79, 6 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)-2-(4-methylphenyl)sulfonyl-3a-(2-methylpropanoyl)-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 132521826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).