tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate

C18H21N3O5 — CID 90645493

IUPACtert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C18H21N3O5/c1-18(2,3)26-17(25)19-21(11-13-7-5-4-6-8-13)16(24)12-20-14(22)9-10-15(20)23/h4-10H,11-12H2,1-3H3,(H,19,25)
InChIKeyZHKBXYYPMBVKBW-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate

tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate (PubChem CID 90645493) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate
PubChem CID90645493
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Nametert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C18H21N3O5/c1-18(2,3)26-17(25)19-21(11-13-7-5-4-6-8-13)16(24)12-20-14(22)9-10-15(20)23/h4-10H,11-12H2,1-3H3,(H,19,25)
InChIKeyZHKBXYYPMBVKBW-UHFFFAOYSA-N
XLogP1.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate (CID 90645493) is tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate?
The InChIKey is ZHKBXYYPMBVKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-18(2,3)26-17(25)19-21(11-13-7-5-4-6-8-13)16(24)12-20-14(22)9-10-15(20)23/h4-10H,11-12H2,1-3H3,(H,19,25).
What are the key properties of tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate?
tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate has a molecular weight of 359.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate is sourced from PubChem (CID 90645493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).