methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate

C14H26N2O7P+ — CID 129218259

IUPACmethyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N2CCOCC2)OCC1(C)C
InChIInChI=1S/C14H25N2O7P/c1-14(2)10-22-24(19,16-6-8-21-9-7-16)23-12(14)13(18)15-5-4-11(17)20-3/h12,19H,4-10H2,1-3H3/p+1/t12-,24?/m0/s1
InChIKeyISXBKUMUJVPGKA-JMSDCMLSSA-O
MW365.34 g/mol
LogP0.11
Rot. Bonds5

About methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate

methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (PubChem CID 129218259) has the molecular formula C14H26N2O7P+ and a molecular weight of 365.34 g/mol. Its IUPAC name is methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
PubChem CID129218259
Molecular FormulaC14H26N2O7P+
Molecular Weight365.34 g/mol
Exact Mass365.15
IUPAC Namemethyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N2CCOCC2)OCC1(C)C
InChIInChI=1S/C14H25N2O7P/c1-14(2)10-22-24(19,16-6-8-21-9-7-16)23-12(14)13(18)15-5-4-11(17)20-3/h12,19H,4-10H2,1-3H3/p+1/t12-,24?/m0/s1
InChIKeyISXBKUMUJVPGKA-JMSDCMLSSA-O
XLogP0.11
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (CID 129218259) is methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(N2CCOCC2)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The InChIKey is ISXBKUMUJVPGKA-JMSDCMLSSA-O. The full InChI is InChI=1S/C14H25N2O7P/c1-14(2)10-22-24(19,16-6-8-21-9-7-16)23-12(14)13(18)15-5-4-11(17)20-3/h12,19H,4-10H2,1-3H3/p+1/t12-,24?/m0/s1.
What are the key properties of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate has a molecular weight of 365.34 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129218259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).