[(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate

C16H29NO2 — CID 738507

IUPAC[(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate
SMILESC[C@H]1C[C@@H](OC(=O)CN2CCCCC2)CC(C)(C)C1
InChIInChI=1S/C16H29NO2/c1-13-9-14(11-16(2,3)10-13)19-15(18)12-17-7-5-4-6-8-17/h13-14H,4-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyWEWRGOHUNNYMDQ-UONOGXRCSA-N
MW267.41 g/mol
LogP3.23
Rot. Bonds3

About [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate

[(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate (PubChem CID 738507) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate
PubChem CID738507
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name[(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate
SMILESC[C@H]1C[C@@H](OC(=O)CN2CCCCC2)CC(C)(C)C1
InChIInChI=1S/C16H29NO2/c1-13-9-14(11-16(2,3)10-13)19-15(18)12-17-7-5-4-6-8-17/h13-14H,4-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyWEWRGOHUNNYMDQ-UONOGXRCSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate?
The IUPAC name of [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate (CID 738507) is [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate.
What is the SMILES notation for [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate?
The canonical SMILES for [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate is C[C@H]1C[C@@H](OC(=O)CN2CCCCC2)CC(C)(C)C1.
What is the InChIKey of [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate?
The InChIKey is WEWRGOHUNNYMDQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H29NO2/c1-13-9-14(11-16(2,3)10-13)19-15(18)12-17-7-5-4-6-8-17/h13-14H,4-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate?
[(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate has a molecular weight of 267.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3,3,5-trimethylcyclohexyl] 2-piperidin-1-ylacetate is sourced from PubChem (CID 738507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).