[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone

C13H17NO2S — CID 170558636

IUPAC[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H]3CC[C@H](O)[C@@H]3C2)s1
InChIInChI=1S/C13H17NO2S/c1-8-2-5-12(17-8)13(16)14-6-9-3-4-11(15)10(9)7-14/h2,5,9-11,15H,3-4,6-7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyKUEOIFDBZKOIFE-AXFHLTTASA-N
MW251.35 g/mol
LogP1.90
Rot. Bonds1

About [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone

[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 170558636) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID170558636
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H]3CC[C@H](O)[C@@H]3C2)s1
InChIInChI=1S/C13H17NO2S/c1-8-2-5-12(17-8)13(16)14-6-9-3-4-11(15)10(9)7-14/h2,5,9-11,15H,3-4,6-7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyKUEOIFDBZKOIFE-AXFHLTTASA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

[(3aS,4R,6aR)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 99777594
[(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate
CID 174161311
[(3aR,4R,6aS)-4-[methyl-(6-methylpyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 110139153
[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 124808316
2-[1-(5-methylthiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681533
[(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 165394866
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
[4-(methylamino)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 119561429
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598
[3-(methylamino)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 119413764
1-(5-methylthiophene-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918252
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone (CID 170558636) is [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2C[C@@H]3CC[C@H](O)[C@@H]3C2)s1.
What is the InChIKey of [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is KUEOIFDBZKOIFE-AXFHLTTASA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8-2-5-12(17-8)13(16)14-6-9-3-4-11(15)10(9)7-14/h2,5,9-11,15H,3-4,6-7H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 251.35 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 170558636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).