(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H17NO2 — CID 10632668

IUPAC(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H17NO2/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(14)16/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9+,10-,11+
InChIKeyMYVFYVDFTPQNBY-DTIDVZRVSA-N
MW219.28 g/mol
LogP1.59
Rot. Bonds3

About (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 10632668) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID10632668
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H17NO2/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(14)16/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9+,10-,11+
InChIKeyMYVFYVDFTPQNBY-DTIDVZRVSA-N
XLogP1.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98121375
(1R,2R,6S,7S)-4-(4-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339949
4-(3-ethylheptyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141462984
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90353934
(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 171984104
(1R,2R,6S,7S)-4-(5-hydroxypentyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135367218
N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98175978
(1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98056179

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 10632668) is (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MYVFYVDFTPQNBY-DTIDVZRVSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(14)16/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9+,10-,11+.
What are the key properties of (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 219.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 10632668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).