ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate

C18H22ClNO5 — CID 35512697

IUPACethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H22ClNO5/c1-2-23-18(22)12-4-6-20(7-5-12)17(21)13-10-14(19)16-15(11-13)24-8-3-9-25-16/h10-12H,2-9H2,1H3
InChIKeyFKDMFVDUGHNTBI-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.92
Rot. Bonds3

About ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate

ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate (PubChem CID 35512697) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
PubChem CID35512697
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Nameethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H22ClNO5/c1-2-23-18(22)12-4-6-20(7-5-12)17(21)13-10-14(19)16-15(11-13)24-8-3-9-25-16/h10-12H,2-9H2,1H3
InChIKeyFKDMFVDUGHNTBI-UHFFFAOYSA-N
XLogP2.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
CID 56809137
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 86824512
ethyl 1-[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155663
[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 119520626
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone
CID 38001053
ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 91952931
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate (CID 35512697) is ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate?
The InChIKey is FKDMFVDUGHNTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-2-23-18(22)12-4-6-20(7-5-12)17(21)13-10-14(19)16-15(11-13)24-8-3-9-25-16/h10-12H,2-9H2,1H3.
What are the key properties of ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate?
ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 35512697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).