tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate

C16H23F3N2O5 — CID 59752847

IUPACtert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C(NC(=O)OC(C)(C)C)C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1C)C(F)(F)F
InChIInChI=1S/C16H23F3N2O5/c1-7-9(13(24)21(6)12(7)23)11(22)10(8(2)16(17,18)19)20-14(25)26-15(3,4)5/h7-10H,1-6H3,(H,20,25)/t7-,8?,9+,10?/m0/s1
InChIKeyUCWCRJKLHZLISE-QGVKSAJWSA-N
MW380.36 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59752847) has the molecular formula C16H23F3N2O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59752847
Molecular FormulaC16H23F3N2O5
Molecular Weight380.36 g/mol
Exact Mass380.16
IUPAC Nametert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C(NC(=O)OC(C)(C)C)C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1C)C(F)(F)F
InChIInChI=1S/C16H23F3N2O5/c1-7-9(13(24)21(6)12(7)23)11(22)10(8(2)16(17,18)19)20-14(25)26-15(3,4)5/h7-10H,1-6H3,(H,20,25)/t7-,8?,9+,10?/m0/s1
InChIKeyUCWCRJKLHZLISE-QGVKSAJWSA-N
XLogP1.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate (CID 59752847) is tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate is CC(C(NC(=O)OC(C)(C)C)C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UCWCRJKLHZLISE-QGVKSAJWSA-N. The full InChI is InChI=1S/C16H23F3N2O5/c1-7-9(13(24)21(6)12(7)23)11(22)10(8(2)16(17,18)19)20-14(25)26-15(3,4)5/h7-10H,1-6H3,(H,20,25)/t7-,8?,9+,10?/m0/s1.
What are the key properties of tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 380.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59752847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).