tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate

C19H33NO8 — CID 157302779

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O5.C9H15NO3/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-5-7(10)11/h1-6H3;4-6H2,1-3H3
InChIKeyBCCDMRKALFATKO-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.42
Rot. Bonds

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate (PubChem CID 157302779) has the molecular formula C19H33NO8 and a molecular weight of 403.47 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
PubChem CID157302779
Molecular FormulaC19H33NO8
Molecular Weight403.47 g/mol
Exact Mass403.22
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O5.C9H15NO3/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-5-7(10)11/h1-6H3;4-6H2,1-3H3
InChIKeyBCCDMRKALFATKO-UHFFFAOYSA-N
XLogP4.42
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethylpentan-3-yl 2-oxopyrrolidine-1-carboxylate
CID 59148760
2-cycloheptylpropan-2-yl 2-oxopyrrolidine-1-carboxylate
CID 123751962
tert-butyl 2-oxo-5-propylazepane-1-carboxylate
CID 25116621
tert-butyl 2-oxo-1-azacyclotridec-11-ene-1-carboxylate
CID 135018057
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate
CID 10389621
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-4-carboxylate
CID 142484543
propyl 2-oxopyrrolidine-1-carboxylate
CID 54526452
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate (CID 157302779) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate?
The InChIKey is BCCDMRKALFATKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C9H15NO3/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-5-7(10)11/h1-6H3;4-6H2,1-3H3.
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate has a molecular weight of 403.47 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 157302779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).