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

C16H26F3NO5 — CID 537840

IUPACdipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCCCC(C)OC(=O)CC(NC(=O)C(F)(F)F)C(=O)OC(C)CCC
InChIInChI=1S/C16H26F3NO5/c1-5-7-10(3)24-13(21)9-12(20-15(23)16(17,18)19)14(22)25-11(4)8-6-2/h10-12H,5-9H2,1-4H3,(H,20,23)
InChIKeyINOYWJSGWGEBMZ-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.89
Rot. Bonds10

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

dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate (PubChem CID 537840) has the molecular formula C16H26F3NO5 and a molecular weight of 369.38 g/mol. Its IUPAC name is dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate.

Molecular Properties

Compound Namedipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
PubChem CID537840
Molecular FormulaC16H26F3NO5
Molecular Weight369.38 g/mol
Exact Mass369.18
IUPAC Namedipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCCCC(C)OC(=O)CC(NC(=O)C(F)(F)F)C(=O)OC(C)CCC
InChIInChI=1S/C16H26F3NO5/c1-5-7-10(3)24-13(21)9-12(20-15(23)16(17,18)19)14(22)25-11(4)8-6-2/h10-12H,5-9H2,1-4H3,(H,20,23)
InChIKeyINOYWJSGWGEBMZ-UHFFFAOYSA-N
XLogP2.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.89
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
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
Aspartic acid, trifluoroacetyl-isopropyl ester
CID 6430287
Aspartic acid, dimethyl ester, L-
CID 285001
L-Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester
CID 14029270
Diethyl 2-acetamidosuccinate
CID 575672
N-Methoxy-N-methyl-4-indanecarboxamide
CID 529798
Asparagine, N-trifluoroacetyl, 1-methylethyl ester
CID 6431461
Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester, L-
CID 527825

Frequently Asked Questions

What is the IUPAC name of dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The IUPAC name of dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate (CID 537840) is dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate.
What is the SMILES notation for dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The canonical SMILES for dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate is CCCC(C)OC(=O)CC(NC(=O)C(F)(F)F)C(=O)OC(C)CCC.
What is the InChIKey of dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The InChIKey is INOYWJSGWGEBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO5/c1-5-7-10(3)24-13(21)9-12(20-15(23)16(17,18)19)14(22)25-11(4)8-6-2/h10-12H,5-9H2,1-4H3,(H,20,23).
What are the key properties of dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate has a molecular weight of 369.38 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate is sourced from PubChem (CID 537840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).