(3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate

C22H31NO2 — CID 174821550

IUPAC(3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate
SMILESCC1(C)C=C(OC(=O)c2ccccc2)CC(C)(C)C1N1CCCCC1
InChIInChI=1S/C22H31NO2/c1-21(2)15-18(25-19(24)17-11-7-5-8-12-17)16-22(3,4)20(21)23-13-9-6-10-14-23/h5,7-8,11-12,15,20H,6,9-10,13-14,16H2,1-4H3
InChIKeyYPNLEURHDPEOEJ-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.04
Rot. Bonds3

About (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate

(3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate (PubChem CID 174821550) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate.

Molecular Properties

Compound Name(3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate
PubChem CID174821550
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate
SMILESCC1(C)C=C(OC(=O)c2ccccc2)CC(C)(C)C1N1CCCCC1
InChIInChI=1S/C22H31NO2/c1-21(2)15-18(25-19(24)17-11-7-5-8-12-17)16-22(3,4)20(21)23-13-9-6-10-14-23/h5,7-8,11-12,15,20H,6,9-10,13-14,16H2,1-4H3
InChIKeyYPNLEURHDPEOEJ-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate?
The IUPAC name of (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate (CID 174821550) is (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate.
What is the SMILES notation for (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate?
The canonical SMILES for (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate is CC1(C)C=C(OC(=O)c2ccccc2)CC(C)(C)C1N1CCCCC1.
What is the InChIKey of (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate?
The InChIKey is YPNLEURHDPEOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-21(2)15-18(25-19(24)17-11-7-5-8-12-17)16-22(3,4)20(21)23-13-9-6-10-14-23/h5,7-8,11-12,15,20H,6,9-10,13-14,16H2,1-4H3.
What are the key properties of (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate?
(3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate has a molecular weight of 341.50 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5,5-tetramethyl-4-piperidin-1-ylcyclohexen-1-yl) benzoate is sourced from PubChem (CID 174821550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).