(4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid

C10H17NO4S — CID 141384265

IUPAC(4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid
SMILESCS(=O)(=O)[C@H]1C[C@H]2CCN(C(=O)O)C[C@H]2C1
InChIInChI=1S/C10H17NO4S/c1-16(14,15)9-4-7-2-3-11(10(12)13)6-8(7)5-9/h7-9H,2-6H2,1H3,(H,12,13)/t7-,8-,9+/m1/s1
InChIKeyXTTCLBMKRNGSGO-HLTSFMKQSA-N
MW247.32 g/mol
LogP0.81
Rot. Bonds1

About (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid

(4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid (PubChem CID 141384265) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid
PubChem CID141384265
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid
SMILESCS(=O)(=O)[C@H]1C[C@H]2CCN(C(=O)O)C[C@H]2C1
InChIInChI=1S/C10H17NO4S/c1-16(14,15)9-4-7-2-3-11(10(12)13)6-8(7)5-9/h7-9H,2-6H2,1H3,(H,12,13)/t7-,8-,9+/m1/s1
InChIKeyXTTCLBMKRNGSGO-HLTSFMKQSA-N
XLogP0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
3-azabicyclo[5.1.0]octane-3-carboxylic acid
CID 150365734
4-(4-methylsulfonylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 71147624
4-methylsulfonylpiperidine-1-carbonyl chloride
CID 130652267
(3aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 134587542
4-methylsulfonylpiperidine-1-carboxamide
CID 130659169
3-methylpiperidine-1-carboxylic acid
CID 22047728
4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid
CID 141313976
3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrole-2-carboxylic acid
CID 140973095
3-fluoropyrrolidine-1-carboxylic acid
CID 21071719
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
1-methoxy-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 68786642

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid?
The IUPAC name of (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid (CID 141384265) is (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid.
What is the SMILES notation for (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid?
The canonical SMILES for (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid is CS(=O)(=O)[C@H]1C[C@H]2CCN(C(=O)O)C[C@H]2C1.
What is the InChIKey of (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid?
The InChIKey is XTTCLBMKRNGSGO-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-16(14,15)9-4-7-2-3-11(10(12)13)6-8(7)5-9/h7-9H,2-6H2,1H3,(H,12,13)/t7-,8-,9+/m1/s1.
What are the key properties of (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid?
(4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid is sourced from PubChem (CID 141384265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).