methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate

C15H24F3NO3 — CID 134849546

IUPACmethyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate
SMILESCOC(=O)C(C)CC1(CCCNC(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C15H24F3NO3/c1-11(12(20)22-2)10-14(6-3-4-7-14)8-5-9-19-13(21)15(16,17)18/h11H,3-10H2,1-2H3,(H,19,21)
InChIKeyATLUBBPRCPUYNJ-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.20
Rot. Bonds7

About methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate

methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate (PubChem CID 134849546) has the molecular formula C15H24F3NO3 and a molecular weight of 323.36 g/mol. Its IUPAC name is methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate
PubChem CID134849546
Molecular FormulaC15H24F3NO3
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Namemethyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate
SMILESCOC(=O)C(C)CC1(CCCNC(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C15H24F3NO3/c1-11(12(20)22-2)10-14(6-3-4-7-14)8-5-9-19-13(21)15(16,17)18/h11H,3-10H2,1-2H3,(H,19,21)
InChIKeyATLUBBPRCPUYNJ-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 132600122
Ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 134861886
Ethyl 5-ethyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162407666
Ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162408954
Ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 162408955
8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
CID 162409356
Methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 86788432
Methyl trans-4-[(2,2,3,3,4,4,4-heptafluorobutanamido)methyl]cyclohexanecarboxylate
CID 91697682
Methyl trans-4-[(2,2,2-trifluoroacetamido)methyl]cyclohexanecarboxylate
CID 91697683
Methyl 2-[1-(acetamidomethyl)cyclohexyl]-2-fluoroacetate
CID 90331995
Butyl 2-propyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 117937240
Ethyl 2-[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]acetate
CID 134208555

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate (CID 134849546) is methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate is COC(=O)C(C)CC1(CCCNC(=O)C(F)(F)F)CCCC1.
What is the InChIKey of methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate?
The InChIKey is ATLUBBPRCPUYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO3/c1-11(12(20)22-2)10-14(6-3-4-7-14)8-5-9-19-13(21)15(16,17)18/h11H,3-10H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate?
methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate has a molecular weight of 323.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate is sourced from PubChem (CID 134849546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).