methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate

C13H20F3NO4 — CID 79036078

IUPACmethyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)CCC(F)(F)F
InChIInChI=1S/C13H20F3NO4/c1-20-12(19)5-7-17(9-10-3-2-8-21-10)11(18)4-6-13(14,15)16/h10H,2-9H2,1H3
InChIKeyRQFGVKWFSHCGEB-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.90
Rot. Bonds7

About methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate

methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate (PubChem CID 79036078) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate
PubChem CID79036078
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Namemethyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)CCC(F)(F)F
InChIInChI=1S/C13H20F3NO4/c1-20-12(19)5-7-17(9-10-3-2-8-21-10)11(18)4-6-13(14,15)16/h10H,2-9H2,1H3
InChIKeyRQFGVKWFSHCGEB-UHFFFAOYSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[(2-methoxyacetyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 72134575
Butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 597070
Pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 597076
l-Proline, 1-(trifluoroacetyl)-, 1-methylpropyl ester, (R)-
CID 14170624
L-Proline, 1-(trifluoroacetyl)-, 1-methylpropyl ester
CID 22217336
l-Proline, 1-(trifluoroacetyl)-, 1-methylbutyl ester
CID 22217337
2,2,2-trifluoroethyl N-ethyl-N-(oxolan-2-ylmethyl)carbamate
CID 61355732
N-ethyl-2,2,2-trifluoro-N-(oxolan-2-ylmethyl)acetamide
CID 62727320
2,2,2-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 63199305
Methyl 3-[oxolan-2-ylmethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoate
CID 78964089
Methyl 3-[oxolan-2-ylmethyl(2,2,2-trifluoroethyl)amino]propanoate
CID 78964217
Methyl 3-[oxolan-2-ylmethyl(3,3,3-trifluoropropanoyl)amino]propanoate
CID 78964224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate?
The IUPAC name of methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate (CID 79036078) is methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate is COC(=O)CCN(CC1CCCO1)C(=O)CCC(F)(F)F.
What is the InChIKey of methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate?
The InChIKey is RQFGVKWFSHCGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-20-12(19)5-7-17(9-10-3-2-8-21-10)11(18)4-6-13(14,15)16/h10H,2-9H2,1H3.
What are the key properties of methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate?
methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate has a molecular weight of 311.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[oxolan-2-ylmethyl(4,4,4-trifluorobutanoyl)amino]propanoate is sourced from PubChem (CID 79036078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).