methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate

C10H18F3NO2 — CID 60696538

IUPACmethyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NCCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-7(2)6-8(9(15)16-3)14-5-4-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyLMFVKFBSLJLZKC-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.12
Rot. Bonds6

About methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate

methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate (PubChem CID 60696538) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate
PubChem CID60696538
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Namemethyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NCCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-7(2)6-8(9(15)16-3)14-5-4-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyLMFVKFBSLJLZKC-UHFFFAOYSA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl N-acetyl-L-leucinate
CID 6950952
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Methyl 4-methyl-2-(methylamino)pentanoate hydrochloride
CID 85609281
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 57367831
3-Methylbutyl N-(heptafluorobutyryl)isoleucinate
CID 624686
(2S,4R)-2-[(tert-Butyloxycarbonyl)amino]-4-(trifluoromethyl)pentanoic acid methyl ester
CID 11130321
methyl 2-[[(2R)-2-amino-5,5,5-trifluoro-4,4-dimethylpentanoyl]amino]-4-methylpentanoate
CID 163647065
DL-Leucine, N-acetyl-, methyl ester
CID 559809
Methyl (2R)-2-acetamido-4-methylpentanoate
CID 13220699
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031
l-Isoleucine, n-pentafluoropropionyl-, ethyl ester
CID 12647419
l-Leucine, n-heptafluorobutyryl-, isobutyl ester
CID 13743571

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate (CID 60696538) is methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate is COC(=O)C(CC(C)C)NCCC(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate?
The InChIKey is LMFVKFBSLJLZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-7(2)6-8(9(15)16-3)14-5-4-10(11,12)13/h7-8,14H,4-6H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate?
methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate has a molecular weight of 241.25 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate is sourced from PubChem (CID 60696538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).