(2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid

C18H23NO5 — CID 69399881

IUPAC(2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1O[C@H]2C(=O)O
InChIInChI=1S/C18H23NO5/c1-17(2,3)24-16(22)19-10-8-18(9-11-19)12-6-4-5-7-13(12)23-14(18)15(20)21/h4-7,14H,8-11H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeySOUVBEMXUNRGMC-AWEZNQCLSA-N
MW333.38 g/mol
LogP2.80
Rot. Bonds1

About (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid

(2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid (PubChem CID 69399881) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid
PubChem CID69399881
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1O[C@H]2C(=O)O
InChIInChI=1S/C18H23NO5/c1-17(2,3)24-16(22)19-10-8-18(9-11-19)12-6-4-5-7-13(12)23-14(18)15(20)21/h4-7,14H,8-11H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeySOUVBEMXUNRGMC-AWEZNQCLSA-N
XLogP2.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid with MolForge

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Related Compounds

1-O'-tert-butyl 2-O-methyl spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 131638046
1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 125247753
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl (2R)-2-(trifluoromethyl)spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 124556035
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid?
The IUPAC name of (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid (CID 69399881) is (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1O[C@H]2C(=O)O.
What is the InChIKey of (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid?
The InChIKey is SOUVBEMXUNRGMC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO5/c1-17(2,3)24-16(22)19-10-8-18(9-11-19)12-6-4-5-7-13(12)23-14(18)15(20)21/h4-7,14H,8-11H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid?
(2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 69399881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).