tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C13H19N3O7 — CID 68993020

IUPACtert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C13H19N3O7/c1-13(2,3)23-12(21)15-6-9(18)14-5-8(17)7-4-10(19)16(22)11(7)20/h7,22H,4-6H2,1-3H3,(H,14,18)(H,15,21)
InChIKeyRUWWJXCRNQSHDG-UHFFFAOYSA-N
MW329.31 g/mol
LogP-1.04
Rot. Bonds5

About tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 68993020) has the molecular formula C13H19N3O7 and a molecular weight of 329.31 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID68993020
Molecular FormulaC13H19N3O7
Molecular Weight329.31 g/mol
Exact Mass329.12
IUPAC Nametert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C13H19N3O7/c1-13(2,3)23-12(21)15-6-9(18)14-5-8(17)7-4-10(19)16(22)11(7)20/h7,22H,4-6H2,1-3H3,(H,14,18)(H,15,21)
InChIKeyRUWWJXCRNQSHDG-UHFFFAOYSA-N
XLogP-1.04
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate 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 N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate
CID 102109948
tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195
tert-butyl N-[2-[[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]amino]-2-oxoethyl]carbamate
CID 46192886
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
tert-butyl N-[2-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-2-oxoethyl]carbamate
CID 140674143
tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923
tert-butyl N-[2-[[2-(2-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 89494811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 68993020) is tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)C1CC(=O)N(O)C1=O.
What is the InChIKey of tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is RUWWJXCRNQSHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O7/c1-13(2,3)23-12(21)15-6-9(18)14-5-8(17)7-4-10(19)16(22)11(7)20/h7,22H,4-6H2,1-3H3,(H,14,18)(H,15,21).
What are the key properties of tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 329.31 g/mol, XLogP of -1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 68993020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).