[(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C20H25NO4S — CID 10915768

IUPAC[(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H]2CC[C@@H]3CC=C[C@@H]32)cc1
InChIInChI=1S/C20H25NO4S/c1-14-7-10-16(11-8-14)26(23,24)21-13-3-6-18(21)20(22)25-19-12-9-15-4-2-5-17(15)19/h2,5,7-8,10-11,15,17-19H,3-4,6,9,12-13H2,1H3/t15-,17-,18-,19+/m0/s1
InChIKeyVWXKZFFUVFUIOE-DSLXNQLJSA-N
MW375.49 g/mol
LogP3.05
Rot. Bonds4

About [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 10915768) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID10915768
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H]2CC[C@@H]3CC=C[C@@H]32)cc1
InChIInChI=1S/C20H25NO4S/c1-14-7-10-16(11-8-14)26(23,24)21-13-3-6-18(21)20(22)25-19-12-9-15-4-2-5-17(15)19/h2,5,7-8,10-11,15,17-19H,3-4,6,9,12-13H2,1H3/t15-,17-,18-,19+/m0/s1
InChIKeyVWXKZFFUVFUIOE-DSLXNQLJSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-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

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907611
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 98754010
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
[(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 15891768
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11925468
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 10915768) is [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H]2CC[C@@H]3CC=C[C@@H]32)cc1.
What is the InChIKey of [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is VWXKZFFUVFUIOE-DSLXNQLJSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-7-10-16(11-8-14)26(23,24)21-13-3-6-18(21)20(22)25-19-12-9-15-4-2-5-17(15)19/h2,5,7-8,10-11,15,17-19H,3-4,6,9,12-13H2,1H3/t15-,17-,18-,19+/m0/s1.
What are the key properties of [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10915768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).