1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one

C11H19NO2 — CID 12619538

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
SMILESC=CCC(C)C(=O)N1CCCC1CO
InChIInChI=1S/C11H19NO2/c1-3-5-9(2)11(14)12-7-4-6-10(12)8-13/h3,9-10,13H,1,4-8H2,2H3
InChIKeyBFJPASKKCMPZIF-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.18
Rot. Bonds4

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one (PubChem CID 12619538) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
PubChem CID12619538
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
SMILESC=CCC(C)C(=O)N1CCCC1CO
InChIInChI=1S/C11H19NO2/c1-3-5-9(2)11(14)12-7-4-6-10(12)8-13/h3,9-10,13H,1,4-8H2,2H3
InChIKeyBFJPASKKCMPZIF-UHFFFAOYSA-N
XLogP1.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 15852898
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317392
3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide
CID 5053054
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 79029056
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 107217986
[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
CID 118867234
3-(ethylamino)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 62839819
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 126732263
(2R,3R)-2,3,4-trihydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 70927936
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 61409806
N-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 66261585

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one (CID 12619538) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one is C=CCC(C)C(=O)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one?
The InChIKey is BFJPASKKCMPZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-5-9(2)11(14)12-7-4-6-10(12)8-13/h3,9-10,13H,1,4-8H2,2H3.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one is sourced from PubChem (CID 12619538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).