cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate

C20H27NO5 — CID 650497

IUPACcyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate
SMILESO=C(CN1CCC(O)(c2ccc3c(c2)OCO3)CC1)OC1CCCCC1
InChIInChI=1S/C20H27NO5/c22-19(26-16-4-2-1-3-5-16)13-21-10-8-20(23,9-11-21)15-6-7-17-18(12-15)25-14-24-17/h6-7,12,16,23H,1-5,8-11,13-14H2
InChIKeyDLHKVNXJHQYCSK-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.57
Rot. Bonds4

About cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate

cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate (PubChem CID 650497) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate
PubChem CID650497
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namecyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate
SMILESO=C(CN1CCC(O)(c2ccc3c(c2)OCO3)CC1)OC1CCCCC1
InChIInChI=1S/C20H27NO5/c22-19(26-16-4-2-1-3-5-16)13-21-10-8-20(23,9-11-21)15-6-7-17-18(12-15)25-14-24-17/h6-7,12,16,23H,1-5,8-11,13-14H2
InChIKeyDLHKVNXJHQYCSK-UHFFFAOYSA-N
XLogP2.57
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate?
The IUPAC name of cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate (CID 650497) is cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate?
The canonical SMILES for cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate is O=C(CN1CCC(O)(c2ccc3c(c2)OCO3)CC1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate?
The InChIKey is DLHKVNXJHQYCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c22-19(26-16-4-2-1-3-5-16)13-21-10-8-20(23,9-11-21)15-6-7-17-18(12-15)25-14-24-17/h6-7,12,16,23H,1-5,8-11,13-14H2.
What are the key properties of cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate?
cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate has a molecular weight of 361.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]acetate is sourced from PubChem (CID 650497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).