(E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate

C21H27NO10 — CID 67935777

IUPAC(E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1CN(CCC2COc3ccccc3O2)CC[C@@H]1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23NO6.C4H4O4/c1-21-17(20)24-16-10-18(9-7-13(16)19)8-6-12-11-22-14-4-2-3-5-15(14)23-12;5-3(6)1-2-4(7)8/h2-5,12-13,16,19H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,13-,16-;/m0./s1
InChIKeyDLAWPFWMBGZGQG-VTAGGJOMSA-N
MW453.44 g/mol
LogP1.15
Rot. Bonds6

About (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate

(E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate (PubChem CID 67935777) has the molecular formula C21H27NO10 and a molecular weight of 453.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate
PubChem CID67935777
Molecular FormulaC21H27NO10
Molecular Weight453.44 g/mol
Exact Mass453.16
IUPAC Name(E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1CN(CCC2COc3ccccc3O2)CC[C@@H]1O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23NO6.C4H4O4/c1-21-17(20)24-16-10-18(9-7-13(16)19)8-6-12-11-22-14-4-2-3-5-15(14)23-12;5-3(6)1-2-4(7)8/h2-5,12-13,16,19H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,13-,16-;/m0./s1
InChIKeyDLAWPFWMBGZGQG-VTAGGJOMSA-N
XLogP1.15
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate 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

methyl (3R,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-phenylmethoxypiperidine-3-carboxylate
CID 67935836
but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 3059400
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
[1-[2-(3,4-dihydro-2H-chromen-3-yl)ethyl]piperidin-3-yl] methyl carbonate
CID 67935919
4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid
CID 18659303
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
(E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine
CID 86742980
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 95142240
N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine
CID 44591263
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20522076

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate?
The IUPAC name of (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate (CID 67935777) is (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate.
What is the SMILES notation for (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate?
The canonical SMILES for (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate is COC(=O)O[C@H]1CN(CCC2COc3ccccc3O2)CC[C@@H]1O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate?
The InChIKey is DLAWPFWMBGZGQG-VTAGGJOMSA-N. The full InChI is InChI=1S/C17H23NO6.C4H4O4/c1-21-17(20)24-16-10-18(9-7-13(16)19)8-6-12-11-22-14-4-2-3-5-15(14)23-12;5-3(6)1-2-4(7)8/h2-5,12-13,16,19H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,13-,16-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate?
(E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate has a molecular weight of 453.44 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate is sourced from PubChem (CID 67935777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).