ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate

C17H21NO5 — CID 52812175

IUPACethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO5/c1-2-21-17(20)13-5-3-4-8-18(13)16(19)12-6-7-14-15(11-12)23-10-9-22-14/h6-7,11,13H,2-5,8-10H2,1H3/t13-/m0/s1
InChIKeySYLWINKZZXEGQS-ZDUSSCGKSA-N
MW319.36 g/mol
LogP2.02
Rot. Bonds3

About ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate

ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate (PubChem CID 52812175) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate
PubChem CID52812175
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO5/c1-2-21-17(20)13-5-3-4-8-18(13)16(19)12-6-7-14-15(11-12)23-10-9-22-14/h6-7,11,13H,2-5,8-10H2,1H3/t13-/m0/s1
InChIKeySYLWINKZZXEGQS-ZDUSSCGKSA-N
XLogP2.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate
CID 95150996
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627941
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 93042933
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80997012
ethyl 1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 79035754
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119468657
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate (CID 52812175) is ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate?
The InChIKey is SYLWINKZZXEGQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-21-17(20)13-5-3-4-8-18(13)16(19)12-6-7-14-15(11-12)23-10-9-22-14/h6-7,11,13H,2-5,8-10H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate?
ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 52812175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).