ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate

C22H29NO5 — CID 95351106

IUPACethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)C1
InChIInChI=1S/C22H29NO5/c1-2-26-20(24)16-7-6-12-23(14-16)21(25)22(10-4-3-5-11-22)17-8-9-18-19(13-17)28-15-27-18/h8-9,13,16H,2-7,10-12,14-15H2,1H3/t16-/m1/s1
InChIKeyOJAVMZSHUOFIFK-MRXNPFEDSA-N
MW387.48 g/mol
LogP3.42
Rot. Bonds4

About ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate (PubChem CID 95351106) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate
PubChem CID95351106
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nameethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)C1
InChIInChI=1S/C22H29NO5/c1-2-26-20(24)16-7-6-12-23(14-16)21(25)22(10-4-3-5-11-22)17-8-9-18-19(13-17)28-15-27-18/h8-9,13,16H,2-7,10-12,14-15H2,1H3/t16-/m1/s1
InChIKeyOJAVMZSHUOFIFK-MRXNPFEDSA-N
XLogP3.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[1-(3-fluorophenyl)cyclopentanecarbonyl]piperidine-3-carboxylate
CID 55345276
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
ethyl (3R)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylate
CID 81345163
ethyl (3S)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylate
CID 81344303
N-(1,3-benzodioxol-5-yl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarbonyl]piperidine-4-carboxamide
CID 39641294
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate
CID 94041930
ethyl 1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993234
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone
CID 146076167
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate (CID 95351106) is ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)C1.
What is the InChIKey of ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate?
The InChIKey is OJAVMZSHUOFIFK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29NO5/c1-2-26-20(24)16-7-6-12-23(14-16)21(25)22(10-4-3-5-11-22)17-8-9-18-19(13-17)28-15-27-18/h8-9,13,16H,2-7,10-12,14-15H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 95351106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).