ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate

C18H23NO5 — CID 95150996

IUPACethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23NO5/c1-2-22-18(21)14-5-3-4-8-19(14)17(20)12-13-6-7-15-16(11-13)24-10-9-23-15/h6-7,11,14H,2-5,8-10,12H2,1H3/t14-/m0/s1
InChIKeyLQCDHOZLNDSKAF-AWEZNQCLSA-N
MW333.38 g/mol
LogP1.94
Rot. Bonds4

About ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate

ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate (PubChem CID 95150996) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate
PubChem CID95150996
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23NO5/c1-2-22-18(21)14-5-3-4-8-19(14)17(20)12-13-6-7-15-16(11-13)24-10-9-23-15/h6-7,11,14H,2-5,8-10,12H2,1H3/t14-/m0/s1
InChIKeyLQCDHOZLNDSKAF-AWEZNQCLSA-N
XLogP1.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate
CID 52812175
ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate
CID 8559348
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 110607827
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 94486729
(3R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]morpholine-3-carboxylic acid
CID 125151737
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate
CID 166204556
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-2-carboxylate
CID 75925786
methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987
ethyl (2R)-1-[3-(2,4,6-trimethylphenyl)propanoyl]piperidine-2-carboxylate
CID 134999355

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate (CID 95150996) is ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate?
The InChIKey is LQCDHOZLNDSKAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-22-18(21)14-5-3-4-8-19(14)17(20)12-13-6-7-15-16(11-13)24-10-9-23-15/h6-7,11,14H,2-5,8-10,12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 95150996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).