methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate

C10H14F3NO3 — CID 79035901

IUPACmethyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3/c1-17-9(16)7-3-5-14(6-7)8(15)2-4-10(11,12)13/h7H,2-6H2,1H3
InChIKeyBPBVZCKLOCPUCX-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.35
Rot. Bonds3

About methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate

methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate (PubChem CID 79035901) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate
PubChem CID79035901
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Namemethyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3/c1-17-9(16)7-3-5-14(6-7)8(15)2-4-10(11,12)13/h7H,2-6H2,1H3
InChIKeyBPBVZCKLOCPUCX-UHFFFAOYSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-cyclopentylpropanoyl)piperidine-3-carboxylate
CID 78919049
methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-3-carboxylate
CID 112603602
methyl 1-(3-piperidin-4-ylpropanoyl)piperidine-4-carboxylate
CID 62212418
4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
CID 90586991
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one
CID 114683535
4,4,4-trifluoro-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119546844
methyl 1-(4-hydroxybutanoyl)piperidine-3-carboxylate
CID 115538681
methyl (3S)-1-(4-methylpentanoyl)piperidine-3-carboxylate
CID 78919532
methyl 1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylate
CID 84581076
5-(3-methoxycarbonylpiperidin-1-yl)-5-oxopentanoic acid
CID 115534000
methyl 1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-3-carboxylate
CID 112733766

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate (CID 79035901) is methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate?
The InChIKey is BPBVZCKLOCPUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-17-9(16)7-3-5-14(6-7)8(15)2-4-10(11,12)13/h7H,2-6H2,1H3.
What are the key properties of methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate?
methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate has a molecular weight of 253.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 79035901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).