(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H28N2O5S — CID 120683356

IUPAC(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H28N2O5S/c1-2-10-25(23,24)19-9-4-3-7-14(19)15(20)18-11-13-6-5-8-17(13,12-18)16(21)22/h13-14H,2-12H2,1H3,(H,21,22)/t13-,14?,17+/m0/s1
InChIKeyAATVZNNSNHTSSJ-BHVXPOTESA-N
MW372.49 g/mol
LogP1.29
Rot. Bonds5

About (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683356) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683356
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H28N2O5S/c1-2-10-25(23,24)19-9-4-3-7-14(19)15(20)18-11-13-6-5-8-17(13,12-18)16(21)22/h13-14H,2-12H2,1H3,(H,21,22)/t13-,14?,17+/m0/s1
InChIKeyAATVZNNSNHTSSJ-BHVXPOTESA-N
XLogP1.29
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256351
azocan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 56798256
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55993696
(3aS,6aR)-2-butylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679273
(3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683921
(2,2-dimethylmorpholin-4-yl)-(1-propylsulfonylpiperidin-2-yl)methanone
CID 87046016
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 119418612
N,N-diethyl-2-[4-(1-propylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetamide
CID 55447192
(3aS,6aR)-2-[2-(methylsulfamoyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011121
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683356) is (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCCS(=O)(=O)N1CCCCC1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is AATVZNNSNHTSSJ-BHVXPOTESA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-2-10-25(23,24)19-9-4-3-7-14(19)15(20)18-11-13-6-5-8-17(13,12-18)16(21)22/h13-14H,2-12H2,1H3,(H,21,22)/t13-,14?,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).