tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate

C12H18N2O3 — CID 19753272

IUPACtert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate
SMILESC#CCN1C(=O)N(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C12H18N2O3/c1-6-7-13-9(2)8-14(10(13)15)11(16)17-12(3,4)5/h1,9H,7-8H2,2-5H3
InChIKeyIBBJZWUGDOEWSN-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.68
Rot. Bonds1

About tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate

tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate (PubChem CID 19753272) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate
PubChem CID19753272
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate
SMILESC#CCN1C(=O)N(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C12H18N2O3/c1-6-7-13-9(2)8-14(10(13)15)11(16)17-12(3,4)5/h1,9H,7-8H2,2-5H3
InChIKeyIBBJZWUGDOEWSN-UHFFFAOYSA-N
XLogP1.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidine-1,5-dicarboxylic acid
CID 154464587
tert-butyl 3-oxo-2-prop-2-ynyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779575
tert-butyl 4-cyclopropyl-2-oxopyrrolidine-1-carboxylate
CID 170718438
tert-butyl (5S)-5-ethyl-2,4-dioxopiperidine-1-carboxylate
CID 86307698
tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 135158935
tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999542
tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate
CID 121316996
(1S,5R,6S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 139468938
tert-butyl 1-prop-2-ynylpiperidine-4-carboxylate
CID 126454918
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate (CID 19753272) is tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate is C#CCN1C(=O)N(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate?
The InChIKey is IBBJZWUGDOEWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-6-7-13-9(2)8-14(10(13)15)11(16)17-12(3,4)5/h1,9H,7-8H2,2-5H3.
What are the key properties of tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate?
tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-oxo-3-prop-2-ynylimidazolidine-1-carboxylate is sourced from PubChem (CID 19753272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).