tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate

C14H20N2O6 — CID 102027240

IUPACtert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)N/C(=C\[C@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C14H20N2O6/c1-13(2,3)22-12(19)16-10(17)9(15-11(16)18)6-8-7-20-14(4,5)21-8/h6,8H,7H2,1-5H3,(H,15,18)/b9-6-/t8-/m0/s1
InChIKeyCGFYTOTWASZMJR-HWPCKVLBSA-N
MW312.32 g/mol
LogP1.51
Rot. Bonds1

About tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate

tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate (PubChem CID 102027240) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate
PubChem CID102027240
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Nametert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)N/C(=C\[C@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C14H20N2O6/c1-13(2,3)22-12(19)16-10(17)9(15-11(16)18)6-8-7-20-14(4,5)21-8/h6,8H,7H2,1-5H3,(H,15,18)/b9-6-/t8-/m0/s1
InChIKeyCGFYTOTWASZMJR-HWPCKVLBSA-N
XLogP1.51
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]-2,5-dioxoimidazolidine-1-carboxylate
CID 25179240
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
ethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 11336027
tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10828987
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225
tert-butyl (3R)-3-formyl-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 11108395
(E)-3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]prop-2-enoic acid
CID 71040825
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl 3-oxo-1,2-oxazolidine-2-carboxylate
CID 71578432
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
tert-butyl (4S,5R)-2,2,4-trimethyl-5-[[(4S,5R)-2,2,4-trimethyl-1,3-dioxan-5-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 101215487

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate (CID 102027240) is tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)N/C(=C\[C@H]2COC(C)(C)O2)C1=O.
What is the InChIKey of tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate?
The InChIKey is CGFYTOTWASZMJR-HWPCKVLBSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-13(2,3)22-12(19)16-10(17)9(15-11(16)18)6-8-7-20-14(4,5)21-8/h6,8H,7H2,1-5H3,(H,15,18)/b9-6-/t8-/m0/s1.
What are the key properties of tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate?
tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2,5-dioxoimidazolidine-1-carboxylate is sourced from PubChem (CID 102027240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).