[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

C23H31NO5 — CID 46649115

IUPAC[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCCC1CCCCN1C(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C23H31NO5/c1-2-18-7-3-6-12-24(18)21(25)16-29-22(26)23(10-4-5-11-23)17-8-9-19-20(15-17)28-14-13-27-19/h8-9,15,18H,2-7,10-14,16H2,1H3
InChIKeyXMWVMDNTZPOLQP-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.60
Rot. Bonds5

About [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (PubChem CID 46649115) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
PubChem CID46649115
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCCC1CCCCN1C(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C23H31NO5/c1-2-18-7-3-6-12-24(18)21(25)16-29-22(26)23(10-4-5-11-23)17-8-9-19-20(15-17)28-14-13-27-19/h8-9,15,18H,2-7,10-14,16H2,1H3
InChIKeyXMWVMDNTZPOLQP-UHFFFAOYSA-N
XLogP3.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (CID 46649115) is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is CCC1CCCCN1C(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The InChIKey is XMWVMDNTZPOLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-2-18-7-3-6-12-24(18)21(25)16-29-22(26)23(10-4-5-11-23)17-8-9-19-20(15-17)28-14-13-27-19/h8-9,15,18H,2-7,10-14,16H2,1H3.
What are the key properties of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 46649115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).