[1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium

C20H29NO5P+ — CID 67677851

IUPAC[1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium
SMILESO=C(O)c1ccc(C[C@@H]2CO[C@H](C(CC3CCCCC3)[P+](=O)O)CN2)cc1
InChIInChI=1S/C20H28NO5P/c22-20(23)16-8-6-15(7-9-16)10-17-13-26-18(12-21-17)19(27(24)25)11-14-4-2-1-3-5-14/h6-9,14,17-19,21H,1-5,10-13H2,(H-,22,23,24,25)/p+1/t17-,18+,19?/m1/s1
InChIKeyWYUSYRNIIWZPAX-YTYFACEESA-O
MW394.43 g/mol
LogP3.36
Rot. Bonds7

About [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium

[1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium (PubChem CID 67677851) has the molecular formula C20H29NO5P+ and a molecular weight of 394.43 g/mol. Its IUPAC name is [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium
PubChem CID67677851
Molecular FormulaC20H29NO5P+
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Name[1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium
SMILESO=C(O)c1ccc(C[C@@H]2CO[C@H](C(CC3CCCCC3)[P+](=O)O)CN2)cc1
InChIInChI=1S/C20H28NO5P/c22-20(23)16-8-6-15(7-9-16)10-17-13-26-18(12-21-17)19(27(24)25)11-14-4-2-1-3-5-14/h6-9,14,17-19,21H,1-5,10-13H2,(H-,22,23,24,25)/p+1/t17-,18+,19?/m1/s1
InChIKeyWYUSYRNIIWZPAX-YTYFACEESA-O
XLogP3.36
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium?
The IUPAC name of [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium (CID 67677851) is [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium?
The canonical SMILES for [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium is O=C(O)c1ccc(C[C@@H]2CO[C@H](C(CC3CCCCC3)[P+](=O)O)CN2)cc1.
What is the InChIKey of [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium?
The InChIKey is WYUSYRNIIWZPAX-YTYFACEESA-O. The full InChI is InChI=1S/C20H28NO5P/c22-20(23)16-8-6-15(7-9-16)10-17-13-26-18(12-21-17)19(27(24)25)11-14-4-2-1-3-5-14/h6-9,14,17-19,21H,1-5,10-13H2,(H-,22,23,24,25)/p+1/t17-,18+,19?/m1/s1.
What are the key properties of [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium?
[1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium has a molecular weight of 394.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,5R)-5-[(4-carboxyphenyl)methyl]morpholin-2-yl]-2-cyclohexylethyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67677851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).