1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one

C12H23NO2 — CID 86815516

IUPAC1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCC(C)(CO)C1
InChIInChI=1S/C12H23NO2/c1-10(2)4-5-11(15)13-7-6-12(3,8-13)9-14/h10,14H,4-9H2,1-3H3
InChIKeyYUZLROQEBJQSRP-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.65
Rot. Bonds4

About 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one

1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 86815516) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
PubChem CID86815516
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCC(C)(CO)C1
InChIInChI=1S/C12H23NO2/c1-10(2)4-5-11(15)13-7-6-12(3,8-13)9-14/h10,14H,4-9H2,1-3H3
InChIKeyYUZLROQEBJQSRP-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(Hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methoxyethyl)cyclobutyl]methanone
CID 75433781
2-Fluoro-3-hydroxy-4,4-dimethyl-1-(pyrrolidin-1-yl)pentan-1-one
CID 13541850
(2R,3S)-2-fluoro-3-hydroxy-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 45081146
(2R,3R)-2-fluoro-3-hydroxy-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 45081147
3-Hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 14241785
1-(3-Hydroxypyrrolidin-1-yl)-4-methylpentan-1-one
CID 17917914
1-(3-(Hydroxymethyl)pyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 18511906
1,3-Bis(1-hydroxypropyl)pyrrolidin-2-one
CID 19026852
1-Butyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 20372069
4-(2-Hydroxyethyl)-4-methyl-1-propylpyrrolidin-2-one
CID 22096350
4-(Hydroxymethyl)-1-pentylpyrrolidin-2-one
CID 24275540
1-[3-(Hydroxymethyl)pentyl]pyrrolidin-2-one
CID 53915835

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one (CID 86815516) is 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1CCC(C)(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
The InChIKey is YUZLROQEBJQSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)4-5-11(15)13-7-6-12(3,8-13)9-14/h10,14H,4-9H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 86815516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).