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

C15H24N2O5 — CID 14287474

IUPACtert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
InChIInChI=1S/C15H24N2O5/c1-7(2)10(16-14(21)22-15(4,5)6)11(18)9-8(3)12(19)17-13(9)20/h7-10H,1-6H3,(H,16,21)(H,17,19,20)/t8-,9+,10-/m0/s1
InChIKeyBKPHCGWLGXXHOG-AEJSXWLSSA-N
MW312.37 g/mol
LogP1.01
Rot. Bonds4

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

tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 14287474) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate
PubChem CID14287474
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
InChIInChI=1S/C15H24N2O5/c1-7(2)10(16-14(21)22-15(4,5)6)11(18)9-8(3)12(19)17-13(9)20/h7-10H,1-6H3,(H,16,21)(H,17,19,20)/t8-,9+,10-/m0/s1
InChIKeyBKPHCGWLGXXHOG-AEJSXWLSSA-N
XLogP1.01
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
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-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate (CID 14287474) is tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is BKPHCGWLGXXHOG-AEJSXWLSSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-7(2)10(16-14(21)22-15(4,5)6)11(18)9-8(3)12(19)17-13(9)20/h7-10H,1-6H3,(H,16,21)(H,17,19,20)/t8-,9+,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 312.37 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 14287474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).