1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one

C13H21N3O2 — CID 50963749

IUPAC1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(=O)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C13H21N3O2/c17-12-2-1-6-15(12)9-13(18)16-7-5-10-3-4-11(8-16)14-10/h10-11,14H,1-9H2/t10-,11+/m1/s1
InChIKeyLCTOOXHLLWSIRM-MNOVXSKESA-N
MW251.33 g/mol
LogP-0.04
Rot. Bonds2

About 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one

1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one (PubChem CID 50963749) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one
PubChem CID50963749
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(=O)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C13H21N3O2/c17-12-2-1-6-15(12)9-13(18)16-7-5-10-3-4-11(8-16)14-10/h10-11,14H,1-9H2/t10-,11+/m1/s1
InChIKeyLCTOOXHLLWSIRM-MNOVXSKESA-N
XLogP-0.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one (CID 50963749) is 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one is O=C1CCCN1CC(=O)N1CC[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is LCTOOXHLLWSIRM-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21N3O2/c17-12-2-1-6-15(12)9-13(18)16-7-5-10-3-4-11(8-16)14-10/h10-11,14H,1-9H2/t10-,11+/m1/s1.
What are the key properties of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one?
1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 251.33 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 50963749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).