butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate

C19H31NO2 — CID 130476048

IUPACbutane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
SMILESCCCC.C[C@H]1C[C@@H](OC(=O)c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C15H21NO2.C4H10/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12;1-3-4-2/h4-8,11,13,16H,9-10H2,1-3H3;3-4H2,1-2H3/t11-,13+;/m0./s1
InChIKeyALXGOCLWPZQMGA-STEACBGWSA-N
MW305.46 g/mol
LogP4.57
Rot. Bonds3

About butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate

butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate (PubChem CID 130476048) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Namebutane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
PubChem CID130476048
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Namebutane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
SMILESCCCC.C[C@H]1C[C@@H](OC(=O)c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C15H21NO2.C4H10/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12;1-3-4-2/h4-8,11,13,16H,9-10H2,1-3H3;3-4H2,1-2H3/t11-,13+;/m0./s1
InChIKeyALXGOCLWPZQMGA-STEACBGWSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate
CID 6945885
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione
CID 159218803
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(2,2,6-trimethylpiperidin-4-yl) prop-2-enoate
CID 144639404
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784
[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 57063329
(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzoylbenzoate
CID 10904615
(4-methoxycyclohexyl) benzoate
CID 101493670
[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride
CID 11160510

Frequently Asked Questions

What is the IUPAC name of butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate?
The IUPAC name of butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate (CID 130476048) is butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate.
What is the SMILES notation for butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate?
The canonical SMILES for butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate is CCCC.C[C@H]1C[C@@H](OC(=O)c2ccccc2)CC(C)(C)N1.
What is the InChIKey of butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate?
The InChIKey is ALXGOCLWPZQMGA-STEACBGWSA-N. The full InChI is InChI=1S/C15H21NO2.C4H10/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12;1-3-4-2/h4-8,11,13,16H,9-10H2,1-3H3;3-4H2,1-2H3/t11-,13+;/m0./s1.
What are the key properties of butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate?
butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate has a molecular weight of 305.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 130476048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).