(1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C15H19NO2 — CID 819324

IUPAC(1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C15H19NO2/c1-14(2,3)16-12(17)10-8-4-5-9(11(10)13(16)18)15(8)6-7-15/h4-5,8-11H,6-7H2,1-3H3/t8-,9+,10-,11+
InChIKeyKIEBMBPDIUBEFP-DTIDVZRVSA-N
MW245.32 g/mol
LogP1.98
Rot. Bonds

About (1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 819324) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID819324
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C15H19NO2/c1-14(2,3)16-12(17)10-8-4-5-9(11(10)13(16)18)15(8)6-7-15/h4-5,8-11H,6-7H2,1-3H3/t8-,9+,10-,11+
InChIKeyKIEBMBPDIUBEFP-DTIDVZRVSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.98
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 819324) is (1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C12CC2.
What is the InChIKey of (1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is KIEBMBPDIUBEFP-DTIDVZRVSA-N. The full InChI is InChI=1S/C15H19NO2/c1-14(2,3)16-12(17)10-8-4-5-9(11(10)13(16)18)15(8)6-7-15/h4-5,8-11H,6-7H2,1-3H3/t8-,9+,10-,11+.
What are the key properties of (1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 245.32 g/mol, XLogP of 1.98, 0 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-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 819324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).