[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C17H21NO5 — CID 7862160

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)C1
InChIInChI=1S/C17H21NO5/c1-12-5-4-8-18(9-12)16(19)11-22-17(20)15-10-21-13-6-2-3-7-14(13)23-15/h2-3,6-7,12,15H,4-5,8-11H2,1H3/t12-,15-/m0/s1
InChIKeyQBCUWDCOHLGXRP-WFASDCNBSA-N
MW319.36 g/mol
LogP1.63
Rot. Bonds3

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7862160) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7862160
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)C1
InChIInChI=1S/C17H21NO5/c1-12-5-4-8-18(9-12)16(19)11-22-17(20)15-10-21-13-6-2-3-7-14(13)23-15/h2-3,6-7,12,15H,4-5,8-11H2,1H3/t12-,15-/m0/s1
InChIKeyQBCUWDCOHLGXRP-WFASDCNBSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 7861574
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 5008753
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2487738
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861537
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2122942
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 46610035
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3517094
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7862160) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@H]1CCCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is QBCUWDCOHLGXRP-WFASDCNBSA-N. The full InChI is InChI=1S/C17H21NO5/c1-12-5-4-8-18(9-12)16(19)11-22-17(20)15-10-21-13-6-2-3-7-14(13)23-15/h2-3,6-7,12,15H,4-5,8-11H2,1H3/t12-,15-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7862160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).