[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate

C17H29NO2 — CID 25154980

IUPAC[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1OC(=O)CN1CCCCC1)C2(C)C
InChIInChI=1S/C17H29NO2/c1-12-14-9-13(17(14,2)3)10-15(12)20-16(19)11-18-7-5-4-6-8-18/h12-15H,4-11H2,1-3H3/t12-,13+,14-,15-/m1/s1
InChIKeyIMUQYDNEFZAGNB-LXTVHRRPSA-N
MW279.42 g/mol
LogP3.09
Rot. Bonds3

About [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate

[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate (PubChem CID 25154980) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate
PubChem CID25154980
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1OC(=O)CN1CCCCC1)C2(C)C
InChIInChI=1S/C17H29NO2/c1-12-14-9-13(17(14,2)3)10-15(12)20-16(19)11-18-7-5-4-6-8-18/h12-15H,4-11H2,1-3H3/t12-,13+,14-,15-/m1/s1
InChIKeyIMUQYDNEFZAGNB-LXTVHRRPSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate?
The IUPAC name of [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate (CID 25154980) is [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate.
What is the SMILES notation for [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate?
The canonical SMILES for [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate is C[C@@H]1[C@H]2C[C@@H](C[C@H]1OC(=O)CN1CCCCC1)C2(C)C.
What is the InChIKey of [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate?
The InChIKey is IMUQYDNEFZAGNB-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12-14-9-13(17(14,2)3)10-15(12)20-16(19)11-18-7-5-4-6-8-18/h12-15H,4-11H2,1-3H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate?
[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate has a molecular weight of 279.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-piperidin-1-ylacetate is sourced from PubChem (CID 25154980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).