(2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one

C13H21NO3 — CID 154714794

IUPAC(2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one
SMILESCC[C@H]1C(=O)[C@@](C)(O)C[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C13H21NO3/c1-3-9-10(8-13(2,17)11(9)15)12(16)14-6-4-5-7-14/h9-10,17H,3-8H2,1-2H3/t9-,10+,13+/m1/s1
InChIKeyUZQSWYYXDWAHAU-NRUUGDAUSA-N
MW239.31 g/mol
LogP0.98
Rot. Bonds2

About (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one

(2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one (PubChem CID 154714794) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one
PubChem CID154714794
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one
SMILESCC[C@H]1C(=O)[C@@](C)(O)C[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C13H21NO3/c1-3-9-10(8-13(2,17)11(9)15)12(16)14-6-4-5-7-14/h9-10,17H,3-8H2,1-2H3/t9-,10+,13+/m1/s1
InChIKeyUZQSWYYXDWAHAU-NRUUGDAUSA-N
XLogP0.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(pyrrolidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131791
[2-(azepane-1-carbonyl)cyclopropyl]-(azepan-1-yl)methanone
CID 109140675
[(3R)-2-methylidene-3-(pyrrolidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 21177985
azetidin-1-yl-(2-methylcyclopropyl)methanone
CID 91990919
[(2R)-2-fluorocyclopropyl]-pyrrolidin-1-ylmethanone
CID 139324368
4-(4-hydroxy-4-methylazepane-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 107406810
pyrrolidin-1-yl-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]methanone
CID 125474044
[(2S)-2-fluorocyclopropyl]-piperidin-1-ylmethanone
CID 154357198
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311514
propane;1-pyrrolidin-1-ylethanone
CID 143432619
cis-(1S,2R)-2-(4-ethyl-4-methylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114092294
2-(azocane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60792176

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one?
The IUPAC name of (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one (CID 154714794) is (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one.
What is the SMILES notation for (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one?
The canonical SMILES for (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one is CC[C@H]1C(=O)[C@@](C)(O)C[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one?
The InChIKey is UZQSWYYXDWAHAU-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-9-10(8-13(2,17)11(9)15)12(16)14-6-4-5-7-14/h9-10,17H,3-8H2,1-2H3/t9-,10+,13+/m1/s1.
What are the key properties of (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one?
(2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one has a molecular weight of 239.31 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-ethyl-2-hydroxy-2-methyl-4-(pyrrolidine-1-carbonyl)cyclopentan-1-one is sourced from PubChem (CID 154714794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).