ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate

C17H27N3O8 — CID 67342586

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)NC1=O
InChIInChI=1S/C17H27N3O8/c1-8-26-12(23)17(9-10(21)18-11(17)22)20(14(25)28-16(5,6)7)19-13(24)27-15(2,3)4/h8-9H2,1-7H3,(H,19,24)(H,18,21,22)
InChIKeyCHOULEHQKGNLCZ-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.01
Rot. Bonds3

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate (PubChem CID 67342586) has the molecular formula C17H27N3O8 and a molecular weight of 401.42 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate
PubChem CID67342586
Molecular FormulaC17H27N3O8
Molecular Weight401.42 g/mol
Exact Mass401.18
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)NC1=O
InChIInChI=1S/C17H27N3O8/c1-8-26-12(23)17(9-10(21)18-11(17)22)20(14(25)28-16(5,6)7)19-13(24)27-15(2,3)4/h8-9H2,1-7H3,(H,19,24)(H,18,21,22)
InChIKeyCHOULEHQKGNLCZ-UHFFFAOYSA-N
XLogP1.01
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.01
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclohexane-1-carboxylate
CID 102072144
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate
CID 134954351
tert-butyl N-(2-acetyl-3-oxo-1H-inden-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 122233072
ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate
CID 122397846
tert-butyl (6R)-6-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-7-oxo-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
CID 132596851
ethyl (3R)-3-hydrazinyl-2,5-dioxopyrrolidine-3-carboxylate
CID 102519853
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]bicyclo[2.2.2]octane-1-carboxylate
CID 118342965
tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11210057
tert-butyl N-(ethoxycarbonylamino)-N-(methoxycarbonylamino)carbamate
CID 151133145
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
CID 135027349
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate (CID 67342586) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)C1(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)NC1=O.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is CHOULEHQKGNLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O8/c1-8-26-12(23)17(9-10(21)18-11(17)22)20(14(25)28-16(5,6)7)19-13(24)27-15(2,3)4/h8-9H2,1-7H3,(H,19,24)(H,18,21,22).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 67342586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).