[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C17H23NO4 — CID 1421128

IUPAC[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@@H](CN1CCCCC1)OC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H23NO4/c1-13(11-18-9-5-2-6-10-18)21-17(19)16-12-20-14-7-3-4-8-15(14)22-16/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3/t13-,16-/m0/s1
InChIKeyNNCGNPRKCLJWQT-BBRMVZONSA-N
MW305.37 g/mol
LogP2.24
Rot. Bonds4

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

[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 1421128) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID1421128
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@@H](CN1CCCCC1)OC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H23NO4/c1-13(11-18-9-5-2-6-10-18)21-17(19)16-12-20-14-7-3-4-8-15(14)22-16/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3/t13-,16-/m0/s1
InChIKeyNNCGNPRKCLJWQT-BBRMVZONSA-N
XLogP2.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089181
[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089179
2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089171
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
[(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 6949346
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861886
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55525771
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-piperidin-1-ylacetamide
CID 847339

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 1421128) is [(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@@H](CN1CCCCC1)OC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is NNCGNPRKCLJWQT-BBRMVZONSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(11-18-9-5-2-6-10-18)21-17(19)16-12-20-14-7-3-4-8-15(14)22-16/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3/t13-,16-/m0/s1.
What are the key properties of [(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 1421128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).