4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid

C20H22NO5P — CID 54237645

IUPAC4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid
SMILESO=PC(O)(Cc1ccccc1)[C@H]1CN[C@H](Cc2ccc(C(=O)O)cc2)CO1
InChIInChI=1S/C20H22NO5P/c22-19(23)16-8-6-14(7-9-16)10-17-13-26-18(12-21-17)20(24,27-25)11-15-4-2-1-3-5-15/h1-9,17-18,21,24H,10-13H2,(H,22,23)/t17-,18-,20?/m1/s1
InChIKeyXYYUBSHLPMTSOR-KUBVQFIISA-N
MW387.37 g/mol
LogP2.51
Rot. Bonds7

About 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid

4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid (PubChem CID 54237645) has the molecular formula C20H22NO5P and a molecular weight of 387.37 g/mol. Its IUPAC name is 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid
PubChem CID54237645
Molecular FormulaC20H22NO5P
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid
SMILESO=PC(O)(Cc1ccccc1)[C@H]1CN[C@H](Cc2ccc(C(=O)O)cc2)CO1
InChIInChI=1S/C20H22NO5P/c22-19(23)16-8-6-14(7-9-16)10-17-13-26-18(12-21-17)20(24,27-25)11-15-4-2-1-3-5-15/h1-9,17-18,21,24H,10-13H2,(H,22,23)/t17-,18-,20?/m1/s1
InChIKeyXYYUBSHLPMTSOR-KUBVQFIISA-N
XLogP2.51
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid (CID 54237645) is 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid is O=PC(O)(Cc1ccccc1)[C@H]1CN[C@H](Cc2ccc(C(=O)O)cc2)CO1.
What is the InChIKey of 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid?
The InChIKey is XYYUBSHLPMTSOR-KUBVQFIISA-N. The full InChI is InChI=1S/C20H22NO5P/c22-19(23)16-8-6-14(7-9-16)10-17-13-26-18(12-21-17)20(24,27-25)11-15-4-2-1-3-5-15/h1-9,17-18,21,24H,10-13H2,(H,22,23)/t17-,18-,20?/m1/s1.
What are the key properties of 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid?
4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid has a molecular weight of 387.37 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6R)-6-(1-hydroxy-2-phenyl-1-phosphorosoethyl)morpholin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 54237645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).