tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate

C18H30N2O6 — CID 68746289

IUPACtert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)C1C(=O)C(C)(NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O6/c1-10(2)11-12(21)18(9,19-14(23)25-16(3,4)5)13(22)20(11)15(24)26-17(6,7)8/h10-11H,1-9H3,(H,19,23)
InChIKeyKBWXRCFLEZQWML-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 68746289) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID68746289
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Nametert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)C1C(=O)C(C)(NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O6/c1-10(2)11-12(21)18(9,19-14(23)25-16(3,4)5)13(22)20(11)15(24)26-17(6,7)8/h10-11H,1-9H3,(H,19,23)
InChIKeyKBWXRCFLEZQWML-UHFFFAOYSA-N
XLogP2.64
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
CID 102027122
tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 23655842
tert-butyl (3R,5R)-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
CID 70899212
tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 59288089
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl N-[2-oxo-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 144619198
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 10949759
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate (CID 68746289) is tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate is CC(C)C1C(=O)C(C)(NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is KBWXRCFLEZQWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-10(2)11-12(21)18(9,19-14(23)25-16(3,4)5)13(22)20(11)15(24)26-17(6,7)8/h10-11H,1-9H3,(H,19,23).
What are the key properties of tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68746289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).