2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid

C24H27NO5 — CID 58977974

IUPAC2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
SMILESCOC(=O)c1ccccc1CC(CN1CCC2(CC1)OCc1ccccc12)C(=O)O
InChIInChI=1S/C24H27NO5/c1-29-23(28)20-8-4-2-6-17(20)14-19(22(26)27)15-25-12-10-24(11-13-25)21-9-5-3-7-18(21)16-30-24/h2-9,19H,10-16H2,1H3,(H,26,27)
InChIKeyUZTULWJWXPQKIW-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.24
Rot. Bonds6

About 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid

2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid (PubChem CID 58977974) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
PubChem CID58977974
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
SMILESCOC(=O)c1ccccc1CC(CN1CCC2(CC1)OCc1ccccc12)C(=O)O
InChIInChI=1S/C24H27NO5/c1-29-23(28)20-8-4-2-6-17(20)14-19(22(26)27)15-25-12-10-24(11-13-25)21-9-5-3-7-18(21)16-30-24/h2-9,19H,10-16H2,1H3,(H,26,27)
InChIKeyUZTULWJWXPQKIW-UHFFFAOYSA-N
XLogP3.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
CID 11606914
2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
CID 69265093
2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid
CID 69265804
methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate
CID 143112715
2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid
CID 69265202
2-[(2-chloro-5-hydroxyphenyl)methyl]-1-(3-methoxyazetidin-1-yl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-one
CID 58948319
ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate
CID 69265730
methyl 5-(1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)furan-2-carboxylate
CID 146086787
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300
N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
CID 58948266
2-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69263936
2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69264498

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The IUPAC name of 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid (CID 58977974) is 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid.
What is the SMILES notation for 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The canonical SMILES for 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid is COC(=O)c1ccccc1CC(CN1CCC2(CC1)OCc1ccccc12)C(=O)O.
What is the InChIKey of 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The InChIKey is UZTULWJWXPQKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-29-23(28)20-8-4-2-6-17(20)14-19(22(26)27)15-25-12-10-24(11-13-25)21-9-5-3-7-18(21)16-30-24/h2-9,19H,10-16H2,1H3,(H,26,27).
What are the key properties of 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid has a molecular weight of 409.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid is sourced from PubChem (CID 58977974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).