methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid

C11H17F3N2O7 — CID 44613837

IUPACmethyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)NC(=O)NC(C)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O5.C2HF3O2/c1-5(7(12)15-3)10-9(14)11-6(2)8(13)16-4;3-2(4,5)1(6)7/h5-6H,1-4H3,(H2,10,11,14);(H,6,7)
InChIKeyRRSHRDFRXDHZKA-UHFFFAOYSA-N
MW346.26 g/mol
LogP0.04
Rot. Bonds4

About methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid

methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 44613837) has the molecular formula C11H17F3N2O7 and a molecular weight of 346.26 g/mol. Its IUPAC name is methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID44613837
Molecular FormulaC11H17F3N2O7
Molecular Weight346.26 g/mol
Exact Mass346.10
IUPAC Namemethyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)NC(=O)NC(C)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O5.C2HF3O2/c1-5(7(12)15-3)10-9(14)11-6(2)8(13)16-4;3-2(4,5)1(6)7/h5-6H,1-4H3,(H2,10,11,14);(H,6,7)
InChIKeyRRSHRDFRXDHZKA-UHFFFAOYSA-N
XLogP0.04
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid (CID 44613837) is methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)C(C)NC(=O)NC(C)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is RRSHRDFRXDHZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5.C2HF3O2/c1-5(7(12)15-3)10-9(14)11-6(2)8(13)16-4;3-2(4,5)1(6)7/h5-6H,1-4H3,(H2,10,11,14);(H,6,7).
What are the key properties of methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid?
methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 346.26 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44613837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).