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

C30H32N2O5S — CID 132521815

IUPACtert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-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#N)cc1
InChIInChI=1S/C30H32N2O5S/c1-20-10-16-24(17-11-20)38(35,36)32-26(28(34)37-29(3,4)5)25-9-7-6-8-18-30(25,21(2)33)27(32)23-14-12-22(19-31)13-15-23/h6-8,10-18,25-27H,9H2,1-5H3/t25-,26+,27+,30+/m1/s1
InChIKeyTXOMAVGALOVHOL-VEAWFHDZSA-N
MW532.66 g/mol
LogP5.03
Rot. Bonds5

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

tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (PubChem CID 132521815) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
PubChem CID132521815
Molecular FormulaC30H32N2O5S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC Nametert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-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#N)cc1
InChIInChI=1S/C30H32N2O5S/c1-20-10-16-24(17-11-20)38(35,36)32-26(28(34)37-29(3,4)5)25-9-7-6-8-18-30(25,21(2)33)27(32)23-14-12-22(19-31)13-15-23/h6-8,10-18,25-27H,9H2,1-5H3/t25-,26+,27+,30+/m1/s1
InChIKeyTXOMAVGALOVHOL-VEAWFHDZSA-N
XLogP5.03
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-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
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
ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
CID 25138498
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
tert-butyl (1S,3R,3aS,8aS)-3a-acetyl-3-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521813
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(3-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521814
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521818
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
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521821
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521822

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (CID 132521815) is tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-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#N)cc1.
What is the InChIKey of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The InChIKey is TXOMAVGALOVHOL-VEAWFHDZSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-20-10-16-24(17-11-20)38(35,36)32-26(28(34)37-29(3,4)5)25-9-7-6-8-18-30(25,21(2)33)27(32)23-14-12-22(19-31)13-15-23/h6-8,10-18,25-27H,9H2,1-5H3/t25-,26+,27+,30+/m1/s1.
What are the key properties of tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(4-cyanophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 132521815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).