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

C30H32F3NO5S — CID 132521816

IUPACtert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
SMILESCC(=O)[C@@]12C=CC=CC[C@@H]1[C@@H](C(=O)OC(C)(C)C)N(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3NO5S/c1-19-10-16-23(17-11-19)40(37,38)34-25(27(36)39-28(3,4)5)24-9-7-6-8-18-29(24,20(2)35)26(34)21-12-14-22(15-13-21)30(31,32)33/h6-8,10-18,24-26H,9H2,1-5H3/t24-,25+,26+,29+/m1/s1
InChIKeyBDBWKSSCRAMZSP-NVGWLYTESA-N
MW575.65 g/mol
LogP6.18
Rot. Bonds5

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

tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (PubChem CID 132521816) has the molecular formula C30H32F3NO5S and a molecular weight of 575.65 g/mol. Its IUPAC name is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
PubChem CID132521816
Molecular FormulaC30H32F3NO5S
Molecular Weight575.65 g/mol
Exact Mass575.20
IUPAC Nametert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
SMILESCC(=O)[C@@]12C=CC=CC[C@@H]1[C@@H](C(=O)OC(C)(C)C)N(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3NO5S/c1-19-10-16-23(17-11-19)40(37,38)34-25(27(36)39-28(3,4)5)24-9-7-6-8-18-29(24,20(2)35)26(34)21-12-14-22(15-13-21)30(31,32)33/h6-8,10-18,24-26H,9H2,1-5H3/t24-,25+,26+,29+/m1/s1
InChIKeyBDBWKSSCRAMZSP-NVGWLYTESA-N
XLogP6.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
(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
ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 46184235
ethyl (2S,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 100801014
ethyl (2R,3R,3aS,8aR)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 100801015
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521812

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (CID 132521816) is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is CC(=O)[C@@]12C=CC=CC[C@@H]1[C@@H](C(=O)OC(C)(C)C)N(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The InChIKey is BDBWKSSCRAMZSP-NVGWLYTESA-N. The full InChI is InChI=1S/C30H32F3NO5S/c1-19-10-16-23(17-11-19)40(37,38)34-25(27(36)39-28(3,4)5)24-9-7-6-8-18-29(24,20(2)35)26(34)21-12-14-22(15-13-21)30(31,32)33/h6-8,10-18,24-26H,9H2,1-5H3/t24-,25+,26+,29+/m1/s1.
What are the key properties of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate has a molecular weight of 575.65 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-acetyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 132521816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).