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

C12H20F3NO7P+ — CID 137359961

IUPACmethyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCC(F)(F)F)OCC1(C)C
InChIInChI=1S/C12H19F3NO7P/c1-11(2)6-21-24(19,22-7-12(13,14)15)23-9(11)10(18)16-5-4-8(17)20-3/h9,19H,4-7H2,1-3H3/p+1/t9-,24?/m0/s1
InChIKeyCJWMKCHRYKERAI-JOFJDDQBSA-O
MW378.26 g/mol
LogP1.36
Rot. Bonds6

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

methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (PubChem CID 137359961) has the molecular formula C12H20F3NO7P+ and a molecular weight of 378.26 g/mol. Its IUPAC name is methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
PubChem CID137359961
Molecular FormulaC12H20F3NO7P+
Molecular Weight378.26 g/mol
Exact Mass378.09
IUPAC Namemethyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCC(F)(F)F)OCC1(C)C
InChIInChI=1S/C12H19F3NO7P/c1-11(2)6-21-24(19,22-7-12(13,14)15)23-9(11)10(18)16-5-4-8(17)20-3/h9,19H,4-7H2,1-3H3/p+1/t9-,24?/m0/s1
InChIKeyCJWMKCHRYKERAI-JOFJDDQBSA-O
XLogP1.36
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (CID 137359961) is methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCC(F)(F)F)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The InChIKey is CJWMKCHRYKERAI-JOFJDDQBSA-O. The full InChI is InChI=1S/C12H19F3NO7P/c1-11(2)6-21-24(19,22-7-12(13,14)15)23-9(11)10(18)16-5-4-8(17)20-3/h9,19H,4-7H2,1-3H3/p+1/t9-,24?/m0/s1.
What are the key properties of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate has a molecular weight of 378.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is sourced from PubChem (CID 137359961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).