methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate

C13H24F3NO3 — CID 82957801

IUPACmethyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
SMILESCCCNC(C)(CCCOCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C13H24F3NO3/c1-4-8-17-12(2,11(18)19-3)6-5-9-20-10-7-13(14,15)16/h17H,4-10H2,1-3H3
InChIKeyRHMIBONYRLJZQF-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.67
Rot. Bonds10

About methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate

methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate (PubChem CID 82957801) has the molecular formula C13H24F3NO3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
PubChem CID82957801
Molecular FormulaC13H24F3NO3
Molecular Weight299.33 g/mol
Exact Mass299.17
IUPAC Namemethyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
SMILESCCCNC(C)(CCCOCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C13H24F3NO3/c1-4-8-17-12(2,11(18)19-3)6-5-9-20-10-7-13(14,15)16/h17H,4-10H2,1-3H3
InChIKeyRHMIBONYRLJZQF-UHFFFAOYSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783635
methyl 2-(ethylamino)-2-methyl-6-(4,4,4-trifluorobutoxy)hexanoate
CID 82783283
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
5-(3-methoxy-3-methylbutoxy)-2-methyl-2-(propylamino)pentanamide
CID 106666735
methyl 2-(ethylamino)-5-[2-(3-methoxypropoxy)ethoxy]-2-methylpentanoate
CID 103179847
2-methyl-2-(propylamino)-6-(3,3,3-trifluoropropoxy)hexan-1-ol
CID 82959384
methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate
CID 80557685
5-(2-ethylbutoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 114208529
methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
CID 82956754
methyl 2-methyl-5-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)pentanoate
CID 79842102
methyl 4-methoxy-2,4-dimethyl-2-(propylamino)pentanoate
CID 60796248
2-methyl-2-(methylamino)-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82793311

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate?
The IUPAC name of methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate (CID 82957801) is methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate.
What is the SMILES notation for methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate?
The canonical SMILES for methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate is CCCNC(C)(CCCOCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate?
The InChIKey is RHMIBONYRLJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3/c1-4-8-17-12(2,11(18)19-3)6-5-9-20-10-7-13(14,15)16/h17H,4-10H2,1-3H3.
What are the key properties of methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate?
methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate has a molecular weight of 299.33 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate is sourced from PubChem (CID 82957801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).