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

C13H25NO3 — CID 62717355

IUPAC1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1CCCC1CCCO
InChIInChI=1S/C13H25NO3/c1-2-10-17-11-7-13(16)14-8-3-5-12(14)6-4-9-15/h12,15H,2-11H2,1H3
InChIKeyMWOSSPJTVUEILL-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.57
Rot. Bonds8

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

1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one (PubChem CID 62717355) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
PubChem CID62717355
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1CCCC1CCCO
InChIInChI=1S/C13H25NO3/c1-2-10-17-11-7-13(16)14-8-3-5-12(14)6-4-9-15/h12,15H,2-11H2,1H3
InChIKeyMWOSSPJTVUEILL-UHFFFAOYSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 62589501
3-cyclopentyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469307
3-(tert-butylamino)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62478861
1-[2-(3-aminopropyl)pyrrolidin-1-yl]pentan-1-one
CID 63767295
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 62469314
1-[2-(3-aminopropyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 63767297
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 62479215
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
2-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-1-one
CID 62480098
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 104569851
(2S)-1-(3-propoxypropanoyl)piperidine-2-carboxylic acid
CID 66263294

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one?
The IUPAC name of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one (CID 62717355) is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one.
What is the SMILES notation for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one?
The canonical SMILES for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one is CCCOCCC(=O)N1CCCC1CCCO.
What is the InChIKey of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one?
The InChIKey is MWOSSPJTVUEILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-2-10-17-11-7-13(16)14-8-3-5-12(14)6-4-9-15/h12,15H,2-11H2,1H3.
What are the key properties of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one?
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one has a molecular weight of 243.35 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one is sourced from PubChem (CID 62717355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).