[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate

C16H25N2O10P — CID 129226785

IUPAC[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2(C(N)=O)CC2)OCC1(C)C
InChIInChI=1S/C16H25N2O10P/c1-15(2)8-26-29(23,27-9-25-14(22)16(5-6-16)13(17)21)28-11(15)12(20)18-7-4-10(19)24-3/h11H,4-9H2,1-3H3,(H2,17,21)(H,18,20)/t11-,29?/m0/s1
InChIKeyFICUYPANSUPIAB-KGCVERTMSA-N
MW436.35 g/mol
LogP-0.00
Rot. Bonds9

About [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate (PubChem CID 129226785) has the molecular formula C16H25N2O10P and a molecular weight of 436.35 g/mol. Its IUPAC name is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate
PubChem CID129226785
Molecular FormulaC16H25N2O10P
Molecular Weight436.35 g/mol
Exact Mass436.12
IUPAC Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2(C(N)=O)CC2)OCC1(C)C
InChIInChI=1S/C16H25N2O10P/c1-15(2)8-26-29(23,27-9-25-14(22)16(5-6-16)13(17)21)28-11(15)12(20)18-7-4-10(19)24-3/h11H,4-9H2,1-3H3,(H2,17,21)(H,18,20)/t11-,29?/m0/s1
InChIKeyFICUYPANSUPIAB-KGCVERTMSA-N
XLogP-0.00
TPSA169.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218169
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl butanoate
CID 129218195
[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218273
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218336
[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218356
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate
CID 129218419
[(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218446
3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129218840
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-ethylbutanoate
CID 129226820
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129227092
1-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2,2-dimethylpropanoate
CID 162667479
[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 162670865

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate?
The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate (CID 129226785) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate.
What is the SMILES notation for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate?
The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2(C(N)=O)CC2)OCC1(C)C.
What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate?
The InChIKey is FICUYPANSUPIAB-KGCVERTMSA-N. The full InChI is InChI=1S/C16H25N2O10P/c1-15(2)8-26-29(23,27-9-25-14(22)16(5-6-16)13(17)21)28-11(15)12(20)18-7-4-10(19)24-3/h11H,4-9H2,1-3H3,(H2,17,21)(H,18,20)/t11-,29?/m0/s1.
What are the key properties of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate?
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate has a molecular weight of 436.35 g/mol, XLogP of -0.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 1-carbamoylcyclopropane-1-carboxylate is sourced from PubChem (CID 129226785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).