2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C32H37ClN2O10 — CID 69266284

IUPAC2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O[C@@H]1CCN(C(=O)C(Cc2cc(O)ccc2Cl)CN2CCC3(CC2)OCc2ccccc23)C1)C(=O)O
InChIInChI=1S/C32H37ClN2O10/c33-26-6-5-23(36)14-21(26)13-22(17-34-11-8-32(9-12-34)25-4-2-1-3-20(25)19-44-32)29(40)35-10-7-24(18-35)45-28(39)16-31(43,30(41)42)15-27(37)38/h1-6,14,22,24,36,43H,7-13,15-19H2,(H,37,38)(H,41,42)/t22?,24-,31?/m1/s1
InChIKeyDSCFNUDIBGNANO-NUCQECDTSA-N
MW645.11 g/mol
LogP2.55
Rot. Bonds11

About 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 69266284) has the molecular formula C32H37ClN2O10 and a molecular weight of 645.11 g/mol. Its IUPAC name is 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID69266284
Molecular FormulaC32H37ClN2O10
Molecular Weight645.11 g/mol
Exact Mass644.21
IUPAC Name2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O[C@@H]1CCN(C(=O)C(Cc2cc(O)ccc2Cl)CN2CCC3(CC2)OCc2ccccc23)C1)C(=O)O
InChIInChI=1S/C32H37ClN2O10/c33-26-6-5-23(36)14-21(26)13-22(17-34-11-8-32(9-12-34)25-4-2-1-3-20(25)19-44-32)29(40)35-10-7-24(18-35)45-28(39)16-31(43,30(41)42)15-27(37)38/h1-6,14,22,24,36,43H,7-13,15-19H2,(H,37,38)(H,41,42)/t22?,24-,31?/m1/s1
InChIKeyDSCFNUDIBGNANO-NUCQECDTSA-N
XLogP2.55
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.11
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 69266284) is 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)O[C@@H]1CCN(C(=O)C(Cc2cc(O)ccc2Cl)CN2CCC3(CC2)OCc2ccccc23)C1)C(=O)O.
What is the InChIKey of 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is DSCFNUDIBGNANO-NUCQECDTSA-N. The full InChI is InChI=1S/C32H37ClN2O10/c33-26-6-5-23(36)14-21(26)13-22(17-34-11-8-32(9-12-34)25-4-2-1-3-20(25)19-44-32)29(40)35-10-7-24(18-35)45-28(39)16-31(43,30(41)42)15-27(37)38/h1-6,14,22,24,36,43H,7-13,15-19H2,(H,37,38)(H,41,42)/t22?,24-,31?/m1/s1.
What are the key properties of 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 645.11 g/mol, XLogP of 2.55, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-1-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 69266284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).