ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate

C14H22F3NO5 — CID 132992552

IUPACditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22F3NO5/c1-12(2,3)22-9(19)7-8(10(20)23-13(4,5)6)18-11(21)14(15,16)17/h8H,7H2,1-6H3,(H,18,21)/t8-/m1/s1
InChIKeyPKYMZWRGAKPENZ-MRVPVSSYSA-N
MW341.33 g/mol
LogP2.11
Rot. Bonds4

About ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate

ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate (PubChem CID 132992552) has the molecular formula C14H22F3NO5 and a molecular weight of 341.33 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
PubChem CID132992552
Molecular FormulaC14H22F3NO5
Molecular Weight341.33 g/mol
Exact Mass341.15
IUPAC Nameditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22F3NO5/c1-12(2,3)22-9(19)7-8(10(20)23-13(4,5)6)18-11(21)14(15,16)17/h8H,7H2,1-6H3,(H,18,21)/t8-/m1/s1
InChIKeyPKYMZWRGAKPENZ-MRVPVSSYSA-N
XLogP2.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The IUPAC name of ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate (CID 132992552) is ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The canonical SMILES for ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate is CC(C)(C)OC(=O)C[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The InChIKey is PKYMZWRGAKPENZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H22F3NO5/c1-12(2,3)22-9(19)7-8(10(20)23-13(4,5)6)18-11(21)14(15,16)17/h8H,7H2,1-6H3,(H,18,21)/t8-/m1/s1.
What are the key properties of ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate has a molecular weight of 341.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate is sourced from PubChem (CID 132992552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).