2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C16H21NO4 — CID 1089171

IUPAC2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCCN1CCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H21NO4/c18-16(19-11-10-17-8-4-1-5-9-17)15-12-20-13-6-2-3-7-14(13)21-15/h2-3,6-7,15H,1,4-5,8-12H2/t15-/m1/s1
InChIKeyKBNXWRKJSDESKZ-OAHLLOKOSA-N
MW291.35 g/mol
LogP1.86
Rot. Bonds4

About 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 1089171) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID1089171
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCCN1CCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H21NO4/c18-16(19-11-10-17-8-4-1-5-9-17)15-12-20-13-6-2-3-7-14(13)21-15/h2-3,6-7,15H,1,4-5,8-12H2/t15-/m1/s1
InChIKeyKBNXWRKJSDESKZ-OAHLLOKOSA-N
XLogP1.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1421128
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride
CID 3076222
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
CID 3040911
1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine
CID 54409496
2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 6945563
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 1089171) is 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(OCCN1CCCCC1)[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is KBNXWRKJSDESKZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21NO4/c18-16(19-11-10-17-8-4-1-5-9-17)15-12-20-13-6-2-3-7-14(13)21-15/h2-3,6-7,15H,1,4-5,8-12H2/t15-/m1/s1.
What are the key properties of 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 1089171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).