(3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one

C12H19N3O2 — CID 125252027

IUPAC(3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@H](CCN2C(=O)N2CCCC2)N1
InChIInChI=1S/C12H19N3O2/c16-11-4-3-10-9(13-11)5-8-15(10)12(17)14-6-1-2-7-14/h9-10H,1-8H2,(H,13,16)/t9-,10+/m0/s1
InChIKeyRQLLLQDEBPDBLB-VHSXEESVSA-N
MW237.30 g/mol
LogP0.56
Rot. Bonds

About (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one

(3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 125252027) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID125252027
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@H](CCN2C(=O)N2CCCC2)N1
InChIInChI=1S/C12H19N3O2/c16-11-4-3-10-9(13-11)5-8-15(10)12(17)14-6-1-2-7-14/h9-10H,1-8H2,(H,13,16)/t9-,10+/m0/s1
InChIKeyRQLLLQDEBPDBLB-VHSXEESVSA-N
XLogP0.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one (CID 125252027) is (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@@H]2[C@H](CCN2C(=O)N2CCCC2)N1.
What is the InChIKey of (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is RQLLLQDEBPDBLB-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19N3O2/c16-11-4-3-10-9(13-11)5-8-15(10)12(17)14-6-1-2-7-14/h9-10H,1-8H2,(H,13,16)/t9-,10+/m0/s1.
What are the key properties of (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
(3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 237.30 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 125252027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).