methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

C12H21F3N2O3 — CID 60947932

IUPACmethyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCC(C)NCC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-9(2)16-7-10(18)17(8-12(13,14)15)6-5-11(19)20-3/h9,16H,4-8H2,1-3H3
InChIKeyAJRRWFFXGYSSLH-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.33
Rot. Bonds8

About methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60947932) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60947932
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCC(C)NCC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-9(2)16-7-10(18)17(8-12(13,14)15)6-5-11(19)20-3/h9,16H,4-8H2,1-3H3
InChIKeyAJRRWFFXGYSSLH-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[2-(dimethylamino)acetamido]propanoate
CID 103603748
Methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 139251186
2-amino-N,N-dipropylpropanamide;2,2,2-trifluoroacetic acid
CID 19827986
Methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate
CID 20508335
Glycyl-alanyl-glycine Methyl Ester Trifluoroacetate
CID 86735587
Methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
CID 88813030
tert-butyl N-[3-(dimethylamino)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 90248579
tert-butyl N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 130272618
tert-butyl N-[(2R)-1-[ethyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 130272799
(2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 146484500
tert-butyl N-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 156076529
methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 163507922

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 60947932) is methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is CCC(C)NCC(=O)N(CCC(=O)OC)CC(F)(F)F.
What is the InChIKey of methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is AJRRWFFXGYSSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-4-9(2)16-7-10(18)17(8-12(13,14)15)6-5-11(19)20-3/h9,16H,4-8H2,1-3H3.
What are the key properties of methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 298.31 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60947932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).