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

C18H25NO4 — CID 1089179

IUPAC[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1CCN(C[C@H](C)OC(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H25NO4/c1-13-7-9-19(10-8-13)11-14(2)22-18(20)17-12-21-15-5-3-4-6-16(15)23-17/h3-6,13-14,17H,7-12H2,1-2H3/t14-,17+/m0/s1
InChIKeyRUYJYMWKKRHAKJ-WMLDXEAASA-N
MW319.40 g/mol
LogP2.49
Rot. Bonds4

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

[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 1089179) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID1089179
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1CCN(C[C@H](C)OC(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H25NO4/c1-13-7-9-19(10-8-13)11-14(2)22-18(20)17-12-21-15-5-3-4-6-16(15)23-17/h3-6,13-14,17H,7-12H2,1-2H3/t14-,17+/m0/s1
InChIKeyRUYJYMWKKRHAKJ-WMLDXEAASA-N
XLogP2.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089181
[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1421128
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861886
[(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
[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
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862160
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51152784
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317712
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407029

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 1089179) is [(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC1CCN(C[C@H](C)OC(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of [(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is RUYJYMWKKRHAKJ-WMLDXEAASA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-7-9-19(10-8-13)11-14(2)22-18(20)17-12-21-15-5-3-4-6-16(15)23-17/h3-6,13-14,17H,7-12H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 1089179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).