(1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H20N2O3 — CID 124715198

IUPAC(1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1CCCC1
InChIInChI=1S/C15H20N2O3/c18-11(16-5-1-2-6-16)8-17-14(19)12-9-3-4-10(7-9)13(12)15(17)20/h9-10,12-13H,1-8H2/t9-,10-,12+,13+/m0/s1
InChIKeyOAEWNMZGCXRUSP-YRRQLQLVSA-N
MW276.34 g/mol
LogP0.64
Rot. Bonds2

About (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124715198) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124715198
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1CCCC1
InChIInChI=1S/C15H20N2O3/c18-11(16-5-1-2-6-16)8-17-14(19)12-9-3-4-10(7-9)13(12)15(17)20/h9-10,12-13H,1-8H2/t9-,10-,12+,13+/m0/s1
InChIKeyOAEWNMZGCXRUSP-YRRQLQLVSA-N
XLogP0.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-(2-oxo-2-piperidin-1-ylethyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450199
(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55373623
(1R,2S,6S,7S)-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149257
(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149256
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51149760
2-(2-oxo-2-piperidin-1-ylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 78827345
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 7175717
(1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98066611
2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513680
(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 66794901
2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 119417879

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124715198) is (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1CCCC1.
What is the InChIKey of (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is OAEWNMZGCXRUSP-YRRQLQLVSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-11(16-5-1-2-6-16)8-17-14(19)12-9-3-4-10(7-9)13(12)15(17)20/h9-10,12-13H,1-8H2/t9-,10-,12+,13+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 276.34 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124715198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).