(1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C12H17NO2 — CID 70928838

IUPAC(1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C12H17NO2/c1-6(2)13-11(14)9-7-3-4-8(5-7)10(9)12(13)15/h6-10H,3-5H2,1-2H3/t7-,8+,9-,10+
InChIKeyZXFGYJLLCSYWLH-YNFQOJQRSA-N
MW207.27 g/mol
LogP1.43
Rot. Bonds1

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

(1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 70928838) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID70928838
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C12H17NO2/c1-6(2)13-11(14)9-7-3-4-8(5-7)10(9)12(13)15/h6-10H,3-5H2,1-2H3/t7-,8+,9-,10+
InChIKeyZXFGYJLLCSYWLH-YNFQOJQRSA-N
XLogP1.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 70928838) is (1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZXFGYJLLCSYWLH-YNFQOJQRSA-N. The full InChI is InChI=1S/C12H17NO2/c1-6(2)13-11(14)9-7-3-4-8(5-7)10(9)12(13)15/h6-10H,3-5H2,1-2H3/t7-,8+,9-,10+.
What are the key properties of (1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 207.27 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 70928838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).