dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate

C14H22F3NO5 — CID 546679

IUPACdibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCCC(C)OC(=O)CC(NC(=O)C(F)(F)F)C(=O)OC(C)CC
InChIInChI=1S/C14H22F3NO5/c1-5-8(3)22-11(19)7-10(12(20)23-9(4)6-2)18-13(21)14(15,16)17/h8-10H,5-7H2,1-4H3,(H,18,21)
InChIKeyFINBSTONVHVAJK-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.11
Rot. Bonds8

About dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate

dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate (PubChem CID 546679) has the molecular formula C14H22F3NO5 and a molecular weight of 341.33 g/mol. Its IUPAC name is dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
PubChem CID546679
Molecular FormulaC14H22F3NO5
Molecular Weight341.33 g/mol
Exact Mass341.15
IUPAC Namedibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCCC(C)OC(=O)CC(NC(=O)C(F)(F)F)C(=O)OC(C)CC
InChIInChI=1S/C14H22F3NO5/c1-5-8(3)22-11(19)7-10(12(20)23-9(4)6-2)18-13(21)14(15,16)17/h8-10H,5-7H2,1-4H3,(H,18,21)
InChIKeyFINBSTONVHVAJK-UHFFFAOYSA-N
XLogP2.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl acetyl aspartate
CID 11806500
Diisopentyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]succinate
CID 551367
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
Aspartic acid, N-(trifluoroacetyl)-, dimethyl ester, L-
CID 14535230
N-(Perfluoro-1-oxobutyl)aspartic acid 1-ethyl ester
CID 71317907
N-(Perfluoro-1-oxobutyl)aspartic acid 1-propyl ester
CID 71408425
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
Aspartic acid, trifluoroacetyl-isopropyl ester
CID 6430287
Dimethyl 2-acetamidobutanedioate
CID 538799
Aspartic acid, dimethyl ester, L-
CID 285001
L-Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester
CID 14029270
L-Threonine, N,O-di(trifluoroacetyl)-, 2,2,3,3,3-pentafluoropropyl ester
CID 91721211

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The IUPAC name of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate (CID 546679) is dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate.
What is the SMILES notation for dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The canonical SMILES for dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate is CCC(C)OC(=O)CC(NC(=O)C(F)(F)F)C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The InChIKey is FINBSTONVHVAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO5/c1-5-8(3)22-11(19)7-10(12(20)23-9(4)6-2)18-13(21)14(15,16)17/h8-10H,5-7H2,1-4H3,(H,18,21).
What are the key properties of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate has a molecular weight of 341.33 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate is sourced from PubChem (CID 546679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).