4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid

C20H30NO5P — CID 67677850

IUPAC4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2CO[C@H](CP(=O)(O)CC3CCCCC3)CN2)cc1
InChIInChI=1S/C20H30NO5P/c22-20(23)17-8-6-15(7-9-17)10-18-12-26-19(11-21-18)14-27(24,25)13-16-4-2-1-3-5-16/h6-9,16,18-19,21H,1-5,10-14H2,(H,22,23)(H,24,25)/t18-,19+/m1/s1
InChIKeyUZMKRTUUNGOOQU-MOPGFXCFSA-N
MW395.44 g/mol
LogP3.13
Rot. Bonds7

About 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid

4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid (PubChem CID 67677850) has the molecular formula C20H30NO5P and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid
PubChem CID67677850
Molecular FormulaC20H30NO5P
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2CO[C@H](CP(=O)(O)CC3CCCCC3)CN2)cc1
InChIInChI=1S/C20H30NO5P/c22-20(23)17-8-6-15(7-9-17)10-18-12-26-19(11-21-18)14-27(24,25)13-16-4-2-1-3-5-16/h6-9,16,18-19,21H,1-5,10-14H2,(H,22,23)(H,24,25)/t18-,19+/m1/s1
InChIKeyUZMKRTUUNGOOQU-MOPGFXCFSA-N
XLogP3.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.13
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 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid (CID 67677850) is 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@@H]2CO[C@H](CP(=O)(O)CC3CCCCC3)CN2)cc1.
What is the InChIKey of 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
The InChIKey is UZMKRTUUNGOOQU-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H30NO5P/c22-20(23)17-8-6-15(7-9-17)10-18-12-26-19(11-21-18)14-27(24,25)13-16-4-2-1-3-5-16/h6-9,16,18-19,21H,1-5,10-14H2,(H,22,23)(H,24,25)/t18-,19+/m1/s1.
What are the key properties of 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid has a molecular weight of 395.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6S)-6-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 67677850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).