1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one

C11H21NO2 — CID 66261109

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H21NO2/c1-2-3-4-7-11(14)12-8-5-6-10(12)9-13/h10,13H,2-9H2,1H3/t10-/m0/s1
InChIKeyGCVVJNRZHIZOSK-JTQLQIEISA-N
MW199.29 g/mol
LogP1.55
Rot. Bonds5

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one (PubChem CID 66261109) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
PubChem CID66261109
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H21NO2/c1-2-3-4-7-11(14)12-8-5-6-10(12)9-13/h10,13H,2-9H2,1H3/t10-/m0/s1
InChIKeyGCVVJNRZHIZOSK-JTQLQIEISA-N
XLogP1.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(Hydroxymethyl)pyrrolidin-1-yl)ethan-1-one
CID 550996
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 12444173
5-(Hydroxymethyl)-1-methylpyrrolidin-2-one
CID 566563
(5S)-5-(Hydroxymethyl)-1-methyl-2-pyrrolidinone
CID 14876039
(5R)-5-(Hydroxymethyl)-1-methyl-2-pyrrolidinone
CID 14876040
1-((2R)-2-(hydroxymethyl)pyrrolidin-1-yl)ethan-1-one
CID 39086618
Snyaqxzjwrdadv-zetcqymhsa-
CID 10888165
2-hydroxy-N,N-diisopropylhexanamide
CID 10856875
L-Proline, 1-(1-oxohexyl)-
CID 10751088
1-hexanoyl-L-proline
CID 15817422
N-isovaleryl-l-prolinol
CID 28345604
5-Hydroxy-1-pyrrolidin-1-ylpentan-1-one
CID 54226709

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one (CID 66261109) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one?
The InChIKey is GCVVJNRZHIZOSK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO2/c1-2-3-4-7-11(14)12-8-5-6-10(12)9-13/h10,13H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one has a molecular weight of 199.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 66261109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).