1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one

C20H25N3O2 — CID 27914694

IUPAC1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CCN2CC[C@H](N3CCCC3=O)c3cccc1c32
InChIInChI=1S/C20H25N3O2/c24-18-6-2-10-22(18)16-8-12-21-13-9-17(23-11-3-7-19(23)25)15-5-1-4-14(16)20(15)21/h1,4-5,16-17H,2-3,6-13H2/t16-,17+
InChIKeyFARJCEXRJJOULG-CALCHBBNSA-N
MW339.44 g/mol
LogP2.63
Rot. Bonds2

About 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one

1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one (PubChem CID 27914694) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one
PubChem CID27914694
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CCN2CC[C@H](N3CCCC3=O)c3cccc1c32
InChIInChI=1S/C20H25N3O2/c24-18-6-2-10-22(18)16-8-12-21-13-9-17(23-11-3-7-19(23)25)15-5-1-4-14(16)20(15)21/h1,4-5,16-17H,2-3,6-13H2/t16-,17+
InChIKeyFARJCEXRJJOULG-CALCHBBNSA-N
XLogP2.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one (CID 27914694) is 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one is O=C1CCCN1[C@@H]1CCN2CC[C@H](N3CCCC3=O)c3cccc1c32.
What is the InChIKey of 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one?
The InChIKey is FARJCEXRJJOULG-CALCHBBNSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-18-6-2-10-22(18)16-8-12-21-13-9-17(23-11-3-7-19(23)25)15-5-1-4-14(16)20(15)21/h1,4-5,16-17H,2-3,6-13H2/t16-,17+.
What are the key properties of 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one?
1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one has a molecular weight of 339.44 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 27914694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).