1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one

C13H25NO3 — CID 59730691

IUPAC1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CC(OC(C)C)CC1CO
InChIInChI=1S/C13H25NO3/c1-4-5-6-13(16)14-8-12(17-10(2)3)7-11(14)9-15/h10-12,15H,4-9H2,1-3H3
InChIKeyCBULSMYRSSLJRC-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.56
Rot. Bonds6

About 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one

1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one (PubChem CID 59730691) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
PubChem CID59730691
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CC(OC(C)C)CC1CO
InChIInChI=1S/C13H25NO3/c1-4-5-6-13(16)14-8-12(17-10(2)3)7-11(14)9-15/h10-12,15H,4-9H2,1-3H3
InChIKeyCBULSMYRSSLJRC-UHFFFAOYSA-N
XLogP1.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2-[2-[(2S,4R)-2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]hexadecanamide
CID 89476282
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
[(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate
CID 167351538
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one
CID 58468395
[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite
CID 156850282
1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 166590663
N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide
CID 58002927
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
CID 176754655
tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139708144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one (CID 59730691) is 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one is CCCCC(=O)N1CC(OC(C)C)CC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one?
The InChIKey is CBULSMYRSSLJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-5-6-13(16)14-8-12(17-10(2)3)7-11(14)9-15/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one?
1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one has a molecular weight of 243.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 59730691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).