(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one

C13H21NO2 — CID 58215025

IUPAC(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one
SMILESC=CC[C@H](C)C(=O)N1C[C@@H](C)C[C@H]1C(C)=O
InChIInChI=1S/C13H21NO2/c1-5-6-10(3)13(16)14-8-9(2)7-12(14)11(4)15/h5,9-10,12H,1,6-8H2,2-4H3/t9-,10-,12-/m0/s1
InChIKeyYWWKULSWBVMRBQ-NHCYSSNCSA-N
MW223.32 g/mol
LogP2.02
Rot. Bonds4

About (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one

(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one (PubChem CID 58215025) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one
PubChem CID58215025
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one
SMILESC=CC[C@H](C)C(=O)N1C[C@@H](C)C[C@H]1C(C)=O
InChIInChI=1S/C13H21NO2/c1-5-6-10(3)13(16)14-8-9(2)7-12(14)11(4)15/h5,9-10,12H,1,6-8H2,2-4H3/t9-,10-,12-/m0/s1
InChIKeyYWWKULSWBVMRBQ-NHCYSSNCSA-N
XLogP2.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one?
The IUPAC name of (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one (CID 58215025) is (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one.
What is the SMILES notation for (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one?
The canonical SMILES for (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one is C=CC[C@H](C)C(=O)N1C[C@@H](C)C[C@H]1C(C)=O.
What is the InChIKey of (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one?
The InChIKey is YWWKULSWBVMRBQ-NHCYSSNCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-6-10(3)13(16)14-8-9(2)7-12(14)11(4)15/h5,9-10,12H,1,6-8H2,2-4H3/t9-,10-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one?
(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one has a molecular weight of 223.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one is sourced from PubChem (CID 58215025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).