(5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one

C13H17NO3 — CID 22845684

IUPAC(5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one
SMILESCC(O)(O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(16,17)11-7-8-12(15)14(11)9-10-5-3-2-4-6-10/h2-6,11,16-17H,7-9H2,1H3/t11-/m0/s1
InChIKeyKMJDOEMMEJCKHU-NSHDSACASA-N
MW235.28 g/mol
LogP0.88
Rot. Bonds3

About (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one

(5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one (PubChem CID 22845684) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one
PubChem CID22845684
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one
SMILESCC(O)(O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(16,17)11-7-8-12(15)14(11)9-10-5-3-2-4-6-10/h2-6,11,16-17H,7-9H2,1H3/t11-/m0/s1
InChIKeyKMJDOEMMEJCKHU-NSHDSACASA-N
XLogP0.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970
(6S)-1-benzyl-6-(2-hydroxypropan-2-yl)piperidin-2-one
CID 101333052
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
1-benzyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115031392
(5S)-1-benzyl-5-(2,2-dimethylpropylsilyloxymethyl)pyrrolidin-2-one
CID 174107453
CID 169193090
CID 169193090
(5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)piperidin-2-one
CID 10337911
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
(5S)-1-benzyl-5-(2,2-dimethylpropylsilylperoxymethyl)pyrrolidin-2-one
CID 175594357
1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
CID 102568331
1-benzyl-5-(ethylsulfonylmethyl)pyrrolidin-2-one
CID 102568332
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-methyl-2-oxoacetamide
CID 139335095

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one (CID 22845684) is (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one is CC(O)(O)[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one?
The InChIKey is KMJDOEMMEJCKHU-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(16,17)11-7-8-12(15)14(11)9-10-5-3-2-4-6-10/h2-6,11,16-17H,7-9H2,1H3/t11-/m0/s1.
What are the key properties of (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one?
(5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one has a molecular weight of 235.28 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 22845684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).