4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one

C11H20N2O2 — CID 63888700

IUPAC4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one
SMILESO=C1CC(N2CCC(CO)C2)CCCN1
InChIInChI=1S/C11H20N2O2/c14-8-9-3-5-13(7-9)10-2-1-4-12-11(15)6-10/h9-10,14H,1-8H2,(H,12,15)
InChIKeyOCRZWNYTRLMCDY-UHFFFAOYSA-N
MW212.29 g/mol
LogP-0.03
Rot. Bonds2

About 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one

4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one (PubChem CID 63888700) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one
PubChem CID63888700
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one
SMILESO=C1CC(N2CCC(CO)C2)CCCN1
InChIInChI=1S/C11H20N2O2/c14-8-9-3-5-13(7-9)10-2-1-4-12-11(15)6-10/h9-10,14H,1-8H2,(H,12,15)
InChIKeyOCRZWNYTRLMCDY-UHFFFAOYSA-N
XLogP-0.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one?
The IUPAC name of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one (CID 63888700) is 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one?
The canonical SMILES for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one is O=C1CC(N2CCC(CO)C2)CCCN1.
What is the InChIKey of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one?
The InChIKey is OCRZWNYTRLMCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c14-8-9-3-5-13(7-9)10-2-1-4-12-11(15)6-10/h9-10,14H,1-8H2,(H,12,15).
What are the key properties of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one?
4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one has a molecular weight of 212.29 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one is sourced from PubChem (CID 63888700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).