3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid

C13H22F3NO3 — CID 62965772

IUPAC3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H22F3NO3/c1-4-10(5-2)17(8-13(14,15)16)11(18)6-9(3)7-12(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeyDCYTYZJVKYUPIU-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.07
Rot. Bonds8

About 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid

3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid (PubChem CID 62965772) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid
PubChem CID62965772
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H22F3NO3/c1-4-10(5-2)17(8-13(14,15)16)11(18)6-9(3)7-12(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeyDCYTYZJVKYUPIU-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 64592028
5-[butan-2-yl(ethyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965888
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 64592998
ethyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
CID 64591828
(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 54875345
(2R)-2-amino-4-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide
CID 93372320
5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 62965265
3-(ethylamino)-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 55122690
phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
CID 64591515
2-(azetidin-3-yl)-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 116676497
2,2,2-trifluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 64592645
2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 60770828

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid (CID 62965772) is 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid is CCC(CC)N(CC(F)(F)F)C(=O)CC(C)CC(=O)O.
What is the InChIKey of 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid?
The InChIKey is DCYTYZJVKYUPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-4-10(5-2)17(8-13(14,15)16)11(18)6-9(3)7-12(19)20/h9-10H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid?
3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid has a molecular weight of 297.32 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid is sourced from PubChem (CID 62965772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).