4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one

C13H23NO2 — CID 170366455

IUPAC4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESC=C1C[C@@H](COCCC(C)=O)N(C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)14-8-11(3)7-13(14)9-16-6-5-12(4)15/h10,13H,3,5-9H2,1-2,4H3/t13-/m0/s1
InChIKeyMIUIZJYVAJQULE-ZDUSSCGKSA-N
MW225.33 g/mol
LogP2.02
Rot. Bonds6

About 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one

4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (PubChem CID 170366455) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.

Molecular Properties

Compound Name4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
PubChem CID170366455
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESC=C1C[C@@H](COCCC(C)=O)N(C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)14-8-11(3)7-13(14)9-16-6-5-12(4)15/h10,13H,3,5-9H2,1-2,4H3/t13-/m0/s1
InChIKeyMIUIZJYVAJQULE-ZDUSSCGKSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The IUPAC name of 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (CID 170366455) is 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.
What is the SMILES notation for 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The canonical SMILES for 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one is C=C1C[C@@H](COCCC(C)=O)N(C(C)C)C1.
What is the InChIKey of 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The InChIKey is MIUIZJYVAJQULE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)14-8-11(3)7-13(14)9-16-6-5-12(4)15/h10,13H,3,5-9H2,1-2,4H3/t13-/m0/s1.
What are the key properties of 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one has a molecular weight of 225.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-methylidene-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one is sourced from PubChem (CID 170366455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).