butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate

C10H16F3NO3 — CID 549987

IUPACbutan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)C(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-7(3)17-8(15)6(2)5-14-9(16)10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyPTTDZCQCYVEMKH-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.64
Rot. Bonds5

About butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate

butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 549987) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID549987
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namebutan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)C(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-7(3)17-8(15)6(2)5-14-9(16)10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyPTTDZCQCYVEMKH-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
beta-Alanine, n-pentafluoropropionyl-, isohexyl ester
CID 91735337
beta-Alanine, N-isobutyryl-, ethyl ester
CID 22954027
[3-(Butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 102222871
beta-Alanine, trifluoroacetyl-isopropyl ester
CID 6430283
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
beta-Alanine, N-(trifluoroacetyl)-, 1-methylpentyl ester
CID 544420
beta-Alanine, N-(trifluoroacetyl)-, 1-methylbutyl ester
CID 544421

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 549987) is butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate is CCC(C)OC(=O)C(C)CNC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is PTTDZCQCYVEMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-4-7(3)17-8(15)6(2)5-14-9(16)10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16).
What are the key properties of butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 255.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 549987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).