1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one

C12H23NO2 — CID 62469314

IUPAC1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC1CCCO
InChIInChI=1S/C12H23NO2/c1-10(2)9-12(15)13-7-3-5-11(13)6-4-8-14/h10-11,14H,3-9H2,1-2H3
InChIKeyUOULMZWAWUYSOD-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.80
Rot. Bonds5

About 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one

1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 62469314) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID62469314
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC1CCCO
InChIInChI=1S/C12H23NO2/c1-10(2)9-12(15)13-7-3-5-11(13)6-4-8-14/h10-11,14H,3-9H2,1-2H3
InChIKeyUOULMZWAWUYSOD-UHFFFAOYSA-N
XLogP1.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63393584
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 62589501
(2R)-2-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 104903407
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
3-cyclopentyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469307
2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 104569851
5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62933577
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 62717355
N-[1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 55076215
2-(azetidin-3-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 64609791
3-(tert-butylamino)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62478861
5-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 104684988

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 62469314) is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCC1CCCO.
What is the InChIKey of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is UOULMZWAWUYSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)9-12(15)13-7-3-5-11(13)6-4-8-14/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 62469314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).