2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid

C18H25NO3 — CID 126711134

IUPAC2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid
SMILESCc1ccc2c(c1)OCC21CCN(CCC(C)C(=O)O)CC1
InChIInChI=1S/C18H25NO3/c1-13-3-4-15-16(11-13)22-12-18(15)6-9-19(10-7-18)8-5-14(2)17(20)21/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,21)
InChIKeyGUOCNOXNHDMPDS-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.83
Rot. Bonds4

About 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid

2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid (PubChem CID 126711134) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid
PubChem CID126711134
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid
SMILESCc1ccc2c(c1)OCC21CCN(CCC(C)C(=O)O)CC1
InChIInChI=1S/C18H25NO3/c1-13-3-4-15-16(11-13)22-12-18(15)6-9-19(10-7-18)8-5-14(2)17(20)21/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,21)
InChIKeyGUOCNOXNHDMPDS-UHFFFAOYSA-N
XLogP2.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one
CID 134443472
3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
CID 66655635
3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
CID 66655658
tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655822
3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655594
3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655483
3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655858
3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655490
3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655010
2-(3,6-dimethyl-2H-1-benzofuran-3-yl)acetic acid
CID 10845939
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
CID 139295722
4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
CID 56602191

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid?
The IUPAC name of 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid (CID 126711134) is 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid is Cc1ccc2c(c1)OCC21CCN(CCC(C)C(=O)O)CC1.
What is the InChIKey of 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid?
The InChIKey is GUOCNOXNHDMPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-3-4-15-16(11-13)22-12-18(15)6-9-19(10-7-18)8-5-14(2)17(20)21/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid?
2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid has a molecular weight of 303.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid is sourced from PubChem (CID 126711134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).