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

C10H17NO6P+ — CID 129226457

IUPACmethyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](=O)OCC1(C)C
InChIInChI=1S/C10H16NO6P/c1-10(2)6-16-18(14)17-8(10)9(13)11-5-4-7(12)15-3/h8H,4-6H2,1-3H3/p+1/t8-/m0/s1
InChIKeyTUKXUXFFSKPLIB-QMMMGPOBSA-O
MW278.22 g/mol
LogP0.76
Rot. Bonds4

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

methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (PubChem CID 129226457) has the molecular formula C10H17NO6P+ and a molecular weight of 278.22 g/mol. Its IUPAC name is methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
PubChem CID129226457
Molecular FormulaC10H17NO6P+
Molecular Weight278.22 g/mol
Exact Mass278.08
IUPAC Namemethyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](=O)OCC1(C)C
InChIInChI=1S/C10H16NO6P/c1-10(2)6-16-18(14)17-8(10)9(13)11-5-4-7(12)15-3/h8H,4-6H2,1-3H3/p+1/t8-/m0/s1
InChIKeyTUKXUXFFSKPLIB-QMMMGPOBSA-O
XLogP0.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (CID 129226457) is methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P+](=O)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The InChIKey is TUKXUXFFSKPLIB-QMMMGPOBSA-O. The full InChI is InChI=1S/C10H16NO6P/c1-10(2)6-16-18(14)17-8(10)9(13)11-5-4-7(12)15-3/h8H,4-6H2,1-3H3/p+1/t8-/m0/s1.
What are the key properties of methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate has a molecular weight of 278.22 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129226457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).