2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid

C23H33NO7 — CID 68946225

IUPAC2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid
SMILESO=C(O)C(O)C(ON1CCC[C@@H]1C1CCC(CCOCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C23H33NO7/c25-20(22(26)27)21(23(28)29)31-24-13-4-7-19(24)18-10-8-16(9-11-18)12-14-30-15-17-5-2-1-3-6-17/h1-3,5-6,16,18-21,25H,4,7-15H2,(H,26,27)(H,28,29)/t16?,18?,19-,20?,21?/m1/s1
InChIKeyDLMUAGCVRBLVMB-QGEVDLSESA-N
MW435.52 g/mol
LogP2.69
Rot. Bonds11

About 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid

2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid (PubChem CID 68946225) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid
PubChem CID68946225
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid
SMILESO=C(O)C(O)C(ON1CCC[C@@H]1C1CCC(CCOCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C23H33NO7/c25-20(22(26)27)21(23(28)29)31-24-13-4-7-19(24)18-10-8-16(9-11-18)12-14-30-15-17-5-2-1-3-6-17/h1-3,5-6,16,18-21,25H,4,7-15H2,(H,26,27)(H,28,29)/t16?,18?,19-,20?,21?/m1/s1
InChIKeyDLMUAGCVRBLVMB-QGEVDLSESA-N
XLogP2.69
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid?
The IUPAC name of 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid (CID 68946225) is 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid.
What is the SMILES notation for 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid?
The canonical SMILES for 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid is O=C(O)C(O)C(ON1CCC[C@@H]1C1CCC(CCOCc2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid?
The InChIKey is DLMUAGCVRBLVMB-QGEVDLSESA-N. The full InChI is InChI=1S/C23H33NO7/c25-20(22(26)27)21(23(28)29)31-24-13-4-7-19(24)18-10-8-16(9-11-18)12-14-30-15-17-5-2-1-3-6-17/h1-3,5-6,16,18-21,25H,4,7-15H2,(H,26,27)(H,28,29)/t16?,18?,19-,20?,21?/m1/s1.
What are the key properties of 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid?
2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid has a molecular weight of 435.52 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid is sourced from PubChem (CID 68946225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).