1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one

C14H27NO3 — CID 166590663

IUPAC1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CC(O)CC1COC(C)C
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-14(17)15-9-13(16)8-12(15)10-18-11(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyBQQUEBQHHROGKE-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.95
Rot. Bonds7

About 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one

1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one (PubChem CID 166590663) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
PubChem CID166590663
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CC(O)CC1COC(C)C
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-14(17)15-9-13(16)8-12(15)10-18-11(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyBQQUEBQHHROGKE-UHFFFAOYSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.95
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-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one
CID 58468395
[(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
CID 158501809
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]cyclohexane-1-carboxamide
CID 171807632
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
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one (CID 166590663) is 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one is CCCCCC(=O)N1CC(O)CC1COC(C)C.
What is the InChIKey of 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one?
The InChIKey is BQQUEBQHHROGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-5-6-7-14(17)15-9-13(16)8-12(15)10-18-11(2)3/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one?
1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one has a molecular weight of 257.37 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 166590663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).