methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C13H15F7N2O5 — CID 91713189

IUPACmethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(=O)NCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F7N2O5/c1-26-10(25)22-4-2-3-7(22)9(24)21-5-8(23)27-6-11(14,15)12(16,17)13(18,19)20/h7H,2-6H2,1H3,(H,21,24)
InChIKeyYGIJRWIJXJECDL-UHFFFAOYSA-N
MW412.26 g/mol
LogP1.71
Rot. Bonds6

About methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91713189) has the molecular formula C13H15F7N2O5 and a molecular weight of 412.26 g/mol. Its IUPAC name is methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91713189
Molecular FormulaC13H15F7N2O5
Molecular Weight412.26 g/mol
Exact Mass412.09
IUPAC Namemethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(=O)NCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F7N2O5/c1-26-10(25)22-4-2-3-7(22)9(24)21-5-8(23)27-6-11(14,15)12(16,17)13(18,19)20/h7H,2-6H2,1H3,(H,21,24)
InChIKeyYGIJRWIJXJECDL-UHFFFAOYSA-N
XLogP1.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

H-Ala-Gly-Pro-Ala-OMe
CID 155536309
Dimethyl 1-(trifluoroacetyl)-L-prolyl-L-aspartate
CID 176468681
methyl 2-{[(2S)-pyrrolidin-2-yl]formamido}acetate
CID 11622459
Methyl prolylglycinate
CID 13273159
L-Ornithine, N2,N5-bis(trifluoroacetyl)-, butyl ester
CID 22211653
Ethyl (s)-prolylglycinate
CID 10397890
l-Pyroglutamylglycine ethyl ester
CID 18652750
l-Prolylglycine ethyl ester hydrochloride
CID 119279993
Dimethyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanedioate
CID 353927
Gly-Pro, butyl ester, TFA
CID 527827
N-alpha-Methyl lysine, butyl ester, TFA
CID 527832
Butyl 2,5-bis[(trifluoroacetyl)amino]pentanoate
CID 520359

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 91713189) is methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)N1CCCC1C(=O)NCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YGIJRWIJXJECDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F7N2O5/c1-26-10(25)22-4-2-3-7(22)9(24)21-5-8(23)27-6-11(14,15)12(16,17)13(18,19)20/h7H,2-6H2,1H3,(H,21,24).
What are the key properties of methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 412.26 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91713189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).