(2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one

C13H21NO2 — CID 58545175

IUPAC(2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one
SMILESC=CC[C@H](C)C(=O)N1CCC[C@H]1/C=C/CO
InChIInChI=1S/C13H21NO2/c1-3-6-11(2)13(16)14-9-4-7-12(14)8-5-10-15/h3,5,8,11-12,15H,1,4,6-7,9-10H2,2H3/b8-5+/t11-,12-/m0/s1
InChIKeyPMAOYPKDWHHMBH-LHXDFBSTSA-N
MW223.32 g/mol
LogP1.74
Rot. Bonds5

About (2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one

(2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one (PubChem CID 58545175) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one
PubChem CID58545175
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one
SMILESC=CC[C@H](C)C(=O)N1CCC[C@H]1/C=C/CO
InChIInChI=1S/C13H21NO2/c1-3-6-11(2)13(16)14-9-4-7-12(14)8-5-10-15/h3,5,8,11-12,15H,1,4,6-7,9-10H2,2H3/b8-5+/t11-,12-/m0/s1
InChIKeyPMAOYPKDWHHMBH-LHXDFBSTSA-N
XLogP1.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
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)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one (CID 58545175) is (2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one is C=CC[C@H](C)C(=O)N1CCC[C@H]1/C=C/CO.
What is the InChIKey of (2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one?
The InChIKey is PMAOYPKDWHHMBH-LHXDFBSTSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-6-11(2)13(16)14-9-4-7-12(14)8-5-10-15/h3,5,8,11-12,15H,1,4,6-7,9-10H2,2H3/b8-5+/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one?
(2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidin-1-yl]-2-methylpent-4-en-1-one is sourced from PubChem (CID 58545175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).