ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

C22H31NO5S — CID 11304730

IUPACethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC
InChIInChI=1S/C22H31NO5S/c1-4-6-10-19(24)20-17-8-7-9-18(17)23(21(20)22(25)28-5-2)29(26,27)16-13-11-15(3)12-14-16/h11-14,17-18,20-21H,4-10H2,1-3H3/t17-,18+,20-,21+/m0/s1
InChIKeyAINJNCMPYPGWEZ-IZZBFERCSA-N
MW421.56 g/mol
LogP3.48
Rot. Bonds8

About ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 11304730) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
PubChem CID11304730
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Nameethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC
InChIInChI=1S/C22H31NO5S/c1-4-6-10-19(24)20-17-8-7-9-18(17)23(21(20)22(25)28-5-2)29(26,27)16-13-11-15(3)12-14-16/h11-14,17-18,20-21H,4-10H2,1-3H3/t17-,18+,20-,21+/m0/s1
InChIKeyAINJNCMPYPGWEZ-IZZBFERCSA-N
XLogP3.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one
CID 11484616
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 10808987
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 1460101

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (CID 11304730) is ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is CCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is AINJNCMPYPGWEZ-IZZBFERCSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-4-6-10-19(24)20-17-8-7-9-18(17)23(21(20)22(25)28-5-2)29(26,27)16-13-11-15(3)12-14-16/h11-14,17-18,20-21H,4-10H2,1-3H3/t17-,18+,20-,21+/m0/s1.
What are the key properties of ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,3aR,6aR)-1-(4-methylphenyl)sulfonyl-3-pentanoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 11304730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).