(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone

C12H21N3O — CID 134511751

IUPAC(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone
SMILESCCN1CC2CC(C1)N2C(=O)N1CCCC1
InChIInChI=1S/C12H21N3O/c1-2-13-8-10-7-11(9-13)15(10)12(16)14-5-3-4-6-14/h10-11H,2-9H2,1H3
InChIKeyLWYIRTBBOULIHL-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.98
Rot. Bonds1

About (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone

(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone (PubChem CID 134511751) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone
PubChem CID134511751
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone
SMILESCCN1CC2CC(C1)N2C(=O)N1CCCC1
InChIInChI=1S/C12H21N3O/c1-2-13-8-10-7-11(9-13)15(10)12(16)14-5-3-4-6-14/h10-11H,2-9H2,1H3
InChIKeyLWYIRTBBOULIHL-UHFFFAOYSA-N
XLogP0.98
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone (CID 134511751) is (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone is CCN1CC2CC(C1)N2C(=O)N1CCCC1.
What is the InChIKey of (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is LWYIRTBBOULIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-13-8-10-7-11(9-13)15(10)12(16)14-5-3-4-6-14/h10-11H,2-9H2,1H3.
What are the key properties of (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone?
(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 223.32 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134511751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).