2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid

C25H29ClN2O5 — CID 69265202

IUPAC2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H29ClN2O5/c1-27(15-23(30)31)24(32)19(12-18-13-20(29)6-7-22(18)26)14-28-10-8-25(9-11-28)21-5-3-2-4-17(21)16-33-25/h2-7,13,19,29H,8-12,14-16H2,1H3,(H,30,31)
InChIKeyXCSRMXAAMQGILN-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.27
Rot. Bonds7

About 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid

2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid (PubChem CID 69265202) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid
PubChem CID69265202
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H29ClN2O5/c1-27(15-23(30)31)24(32)19(12-18-13-20(29)6-7-22(18)26)14-28-10-8-25(9-11-28)21-5-3-2-4-17(21)16-33-25/h2-7,13,19,29H,8-12,14-16H2,1H3,(H,30,31)
InChIKeyXCSRMXAAMQGILN-UHFFFAOYSA-N
XLogP3.27
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid (CID 69265202) is 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid?
The InChIKey is XCSRMXAAMQGILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-27(15-23(30)31)24(32)19(12-18-13-20(29)6-7-22(18)26)14-28-10-8-25(9-11-28)21-5-3-2-4-17(21)16-33-25/h2-7,13,19,29H,8-12,14-16H2,1H3,(H,30,31).
What are the key properties of 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid?
2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid has a molecular weight of 472.97 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid is sourced from PubChem (CID 69265202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).