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

C11H21N3O — CID 115300701

IUPAC3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one
SMILESCNC1CCN(C2CCCCNC2=O)C1
InChIInChI=1S/C11H21N3O/c1-12-9-5-7-14(8-9)10-4-2-3-6-13-11(10)15/h9-10,12H,2-8H2,1H3,(H,13,15)
InChIKeyPTPDFCZTRVPXEO-UHFFFAOYSA-N
MW211.31 g/mol
LogP-0.05
Rot. Bonds2

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

3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one (PubChem CID 115300701) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one
PubChem CID115300701
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one
SMILESCNC1CCN(C2CCCCNC2=O)C1
InChIInChI=1S/C11H21N3O/c1-12-9-5-7-14(8-9)10-4-2-3-6-13-11(10)15/h9-10,12H,2-8H2,1H3,(H,13,15)
InChIKeyPTPDFCZTRVPXEO-UHFFFAOYSA-N
XLogP-0.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one?
The IUPAC name of 3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one (CID 115300701) is 3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one is CNC1CCN(C2CCCCNC2=O)C1.
What is the InChIKey of 3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one?
The InChIKey is PTPDFCZTRVPXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-12-9-5-7-14(8-9)10-4-2-3-6-13-11(10)15/h9-10,12H,2-8H2,1H3,(H,13,15).
What are the key properties of 3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one?
3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one has a molecular weight of 211.31 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one is sourced from PubChem (CID 115300701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).