methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate

C16H28NO9P — CID 129227062

IUPACmethyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCC(C)(C)C(=O)OC)OCC1(C)C
InChIInChI=1S/C16H28NO9P/c1-15(2)9-24-27(21,25-10-16(3,4)14(20)23-6)26-12(15)13(19)17-8-7-11(18)22-5/h12H,7-10H2,1-6H3,(H,17,19)/t12-,27+/m0/s1
InChIKeyPBPXKFFNHQNRGB-BIXPNRAVSA-N
MW409.37 g/mol
LogP1.43
Rot. Bonds8

About methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate

methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate (PubChem CID 129227062) has the molecular formula C16H28NO9P and a molecular weight of 409.37 g/mol. Its IUPAC name is methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate
PubChem CID129227062
Molecular FormulaC16H28NO9P
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC Namemethyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCC(C)(C)C(=O)OC)OCC1(C)C
InChIInChI=1S/C16H28NO9P/c1-15(2)9-24-27(21,25-10-16(3,4)14(20)23-6)26-12(15)13(19)17-8-7-11(18)22-5/h12H,7-10H2,1-6H3,(H,17,19)/t12-,27+/m0/s1
InChIKeyPBPXKFFNHQNRGB-BIXPNRAVSA-N
XLogP1.43
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate (CID 129227062) is methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCC(C)(C)C(=O)OC)OCC1(C)C.
What is the InChIKey of methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate?
The InChIKey is PBPXKFFNHQNRGB-BIXPNRAVSA-N. The full InChI is InChI=1S/C16H28NO9P/c1-15(2)9-24-27(21,25-10-16(3,4)14(20)23-6)26-12(15)13(19)17-8-7-11(18)22-5/h12H,7-10H2,1-6H3,(H,17,19)/t12-,27+/m0/s1.
What are the key properties of methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate has a molecular weight of 409.37 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 129227062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).