2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid

C27H40N2O4 — CID 71177558

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(CCN2CCC3(C=CC4C=CC=CC43)CC2)C(=O)O)C1
InChIInChI=1S/C27H40N2O4/c1-26(2,3)33-25(32)29-15-6-8-21(19-29)22(24(30)31)11-16-28-17-13-27(14-18-28)12-10-20-7-4-5-9-23(20)27/h4-5,7,9-10,12,20-23H,6,8,11,13-19H2,1-3H3,(H,30,31)
InChIKeyIFMIMZULNSRFLE-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.73
Rot. Bonds5

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid (PubChem CID 71177558) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid
PubChem CID71177558
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(CCN2CCC3(C=CC4C=CC=CC43)CC2)C(=O)O)C1
InChIInChI=1S/C27H40N2O4/c1-26(2,3)33-25(32)29-15-6-8-21(19-29)22(24(30)31)11-16-28-17-13-27(14-18-28)12-10-20-7-4-5-9-23(20)27/h4-5,7,9-10,12,20-23H,6,8,11,13-19H2,1-3H3,(H,30,31)
InChIKeyIFMIMZULNSRFLE-UHFFFAOYSA-N
XLogP4.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid (CID 71177558) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid is CC(C)(C)OC(=O)N1CCCC(C(CCN2CCC3(C=CC4C=CC=CC43)CC2)C(=O)O)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid?
The InChIKey is IFMIMZULNSRFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-26(2,3)33-25(32)29-15-6-8-21(19-29)22(24(30)31)11-16-28-17-13-27(14-18-28)12-10-20-7-4-5-9-23(20)27/h4-5,7,9-10,12,20-23H,6,8,11,13-19H2,1-3H3,(H,30,31).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid has a molecular weight of 456.63 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid is sourced from PubChem (CID 71177558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).