ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate

C16H21NO4 — CID 118700668

IUPACethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNCC[C@@H]1c1cccc2c1OCCO2
InChIInChI=1S/C16H21NO4/c1-2-19-16(18)13-10-17-7-6-11(13)12-4-3-5-14-15(12)21-9-8-20-14/h3-5,11,13,17H,2,6-10H2,1H3/t11-,13-/m1/s1
InChIKeyQHYCVELDFYBHNB-DGCLKSJQSA-N
MW291.35 g/mol
LogP1.71
Rot. Bonds3

About ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate

ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate (PubChem CID 118700668) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate
PubChem CID118700668
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNCC[C@@H]1c1cccc2c1OCCO2
InChIInChI=1S/C16H21NO4/c1-2-19-16(18)13-10-17-7-6-11(13)12-4-3-5-14-15(12)21-9-8-20-14/h3-5,11,13,17H,2,6-10H2,1H3/t11-,13-/m1/s1
InChIKeyQHYCVELDFYBHNB-DGCLKSJQSA-N
XLogP1.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate (CID 118700668) is ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CNCC[C@@H]1c1cccc2c1OCCO2.
What is the InChIKey of ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate?
The InChIKey is QHYCVELDFYBHNB-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-19-16(18)13-10-17-7-6-11(13)12-4-3-5-14-15(12)21-9-8-20-14/h3-5,11,13,17H,2,6-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate?
ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxylate is sourced from PubChem (CID 118700668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).