(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one

C14H19NO — CID 59034735

IUPAC(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
SMILESCC[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1C
InChIInChI=1S/C14H19NO/c1-3-13-10-15(14(16)11(13)2)9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyMMXFBCKCDAWTHE-WCQYABFASA-N
MW217.31 g/mol
LogP2.69
Rot. Bonds3

About (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one

(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one (PubChem CID 59034735) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
PubChem CID59034735
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
SMILESCC[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1C
InChIInChI=1S/C14H19NO/c1-3-13-10-15(14(16)11(13)2)9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyMMXFBCKCDAWTHE-WCQYABFASA-N
XLogP2.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
1-benzyl-3-methyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one
CID 67896341
(3R,4R)-1-benzyl-3-hydroxy-4-(hydroxymethyl)pyrrolidin-2-one
CID 11600997
(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 156784354
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
CID 102330721
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345
3-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 58532625
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
(3S)-1-benzyl-3-ethylpiperazin-2-one
CID 45095306

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one (CID 59034735) is (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one is CC[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one?
The InChIKey is MMXFBCKCDAWTHE-WCQYABFASA-N. The full InChI is InChI=1S/C14H19NO/c1-3-13-10-15(14(16)11(13)2)9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one?
(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one has a molecular weight of 217.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one is sourced from PubChem (CID 59034735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).