tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate

C20H31F3N2O4 — CID 118665919

IUPACtert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31F3N2O4/c1-13(2)17(18(28)29-19(3,4)5)24-14(20(21,22)23)9-7-6-8-12-25-15(26)10-11-16(25)27/h10-11,13-14,17,24H,6-9,12H2,1-5H3/t14?,17-/m0/s1
InChIKeyJDLQOFHTVZPKMT-JRZJBTRGSA-N
MW420.47 g/mol
LogP3.36
Rot. Bonds10

About tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate (PubChem CID 118665919) has the molecular formula C20H31F3N2O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
PubChem CID118665919
Molecular FormulaC20H31F3N2O4
Molecular Weight420.47 g/mol
Exact Mass420.22
IUPAC Nametert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31F3N2O4/c1-13(2)17(18(28)29-19(3,4)5)24-14(20(21,22)23)9-7-6-8-12-25-15(26)10-11-16(25)27/h10-11,13-14,17,24H,6-9,12H2,1-5H3/t14?,17-/m0/s1
InChIKeyJDLQOFHTVZPKMT-JRZJBTRGSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate (CID 118665919) is tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate is CC(C)[C@H](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
The InChIKey is JDLQOFHTVZPKMT-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H31F3N2O4/c1-13(2)17(18(28)29-19(3,4)5)24-14(20(21,22)23)9-7-6-8-12-25-15(26)10-11-16(25)27/h10-11,13-14,17,24H,6-9,12H2,1-5H3/t14?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate has a molecular weight of 420.47 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 118665919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).