2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one

C13H23NO2 — CID 62613220

IUPAC2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCCC1CO
InChIInChI=1S/C13H23NO2/c15-10-12-6-4-8-14(12)9-11-5-2-1-3-7-13(11)16/h11-12,15H,1-10H2
InChIKeyHOETYDLHHVSXHM-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.59
Rot. Bonds3

About 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one

2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one (PubChem CID 62613220) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one
PubChem CID62613220
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCCC1CO
InChIInChI=1S/C13H23NO2/c15-10-12-6-4-8-14(12)9-11-5-2-1-3-7-13(11)16/h11-12,15H,1-10H2
InChIKeyHOETYDLHHVSXHM-UHFFFAOYSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one?
The IUPAC name of 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one (CID 62613220) is 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one?
The canonical SMILES for 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one is O=C1CCCCCC1CN1CCCC1CO.
What is the InChIKey of 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one?
The InChIKey is HOETYDLHHVSXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c15-10-12-6-4-8-14(12)9-11-5-2-1-3-7-13(11)16/h11-12,15H,1-10H2.
What are the key properties of 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one?
2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one has a molecular weight of 225.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one is sourced from PubChem (CID 62613220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).