2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C33H52N2O8 — CID 70003934

IUPAC2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1CCC1(C(=O)O)C2C=CC(C2)C1(CCC1CCCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H52N2O8/c1-30(2,3)42-28(40)34-19-9-7-11-24(34)15-17-32(26(36)37)22-13-14-23(21-22)33(32,27(38)39)18-16-25-12-8-10-20-35(25)29(41)43-31(4,5)6/h13-14,22-25H,7-12,15-21H2,1-6H3,(H,36,37)(H,38,39)
InChIKeyFZWIISZCIMXWES-UHFFFAOYSA-N
MW604.79 g/mol
LogP6.47
Rot. Bonds8

About 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 70003934) has the molecular formula C33H52N2O8 and a molecular weight of 604.79 g/mol. Its IUPAC name is 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID70003934
Molecular FormulaC33H52N2O8
Molecular Weight604.79 g/mol
Exact Mass604.37
IUPAC Name2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1CCC1(C(=O)O)C2C=CC(C2)C1(CCC1CCCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H52N2O8/c1-30(2,3)42-28(40)34-19-9-7-11-24(34)15-17-32(26(36)37)22-13-14-23(21-22)33(32,27(38)39)18-16-25-12-8-10-20-35(25)29(41)43-31(4,5)6/h13-14,22-25H,7-12,15-21H2,1-6H3,(H,36,37)(H,38,39)
InChIKeyFZWIISZCIMXWES-UHFFFAOYSA-N
XLogP6.47
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid with MolForge

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Related Compounds

tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate
CID 142002121
tert-butyl 2-[(1-aminocyclobutyl)methyl]piperidine-1-carboxylate
CID 115071790
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl 2-(4-trimethylsilylbut-3-ynyl)piperidine-1-carboxylate
CID 11130679
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 70003934) is 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is CC(C)(C)OC(=O)N1CCCCC1CCC1(C(=O)O)C2C=CC(C2)C1(CCC1CCCCN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is FZWIISZCIMXWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O8/c1-30(2,3)42-28(40)34-19-9-7-11-24(34)15-17-32(26(36)37)22-13-14-23(21-22)33(32,27(38)39)18-16-25-12-8-10-20-35(25)29(41)43-31(4,5)6/h13-14,22-25H,7-12,15-21H2,1-6H3,(H,36,37)(H,38,39).
What are the key properties of 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 604.79 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 70003934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).