(1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H24N2O5 — CID 21311416

IUPAC(1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H24N2O5/c24-20(18-14-2-3-15(10-14)19(18)21(25)26)23-7-5-22(6-8-23)11-13-1-4-16-17(9-13)28-12-27-16/h1-4,9,14-15,18-19H,5-8,10-12H2,(H,25,26)/t14-,15-,18+,19-/m1/s1
InChIKeyYQVLWQQRECZUMI-VVWQDTPRSA-N
MW384.43 g/mol
LogP-1.17
Rot. Bonds4

About (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21311416) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21311416
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H24N2O5/c24-20(18-14-2-3-15(10-14)19(18)21(25)26)23-7-5-22(6-8-23)11-13-1-4-16-17(9-13)28-12-27-16/h1-4,9,14-15,18-19H,5-8,10-12H2,(H,25,26)/t14-,15-,18+,19-/m1/s1
InChIKeyYQVLWQQRECZUMI-VVWQDTPRSA-N
XLogP-1.17
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-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

trans-(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate
CID 7645892
(1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922505
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one
CID 4104683
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21311416) is (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YQVLWQQRECZUMI-VVWQDTPRSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-20(18-14-2-3-15(10-14)19(18)21(25)26)23-7-5-22(6-8-23)11-13-1-4-16-17(9-13)28-12-27-16/h1-4,9,14-15,18-19H,5-8,10-12H2,(H,25,26)/t14-,15-,18+,19-/m1/s1.
What are the key properties of (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 384.43 g/mol, XLogP of -1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21311416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).