tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate

C15H25N3O4 — CID 174282429

IUPACtert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNN1C(=O)C=CC1=O
InChIInChI=1S/C15H25N3O4/c1-15(2,3)22-14(21)16-10-6-4-5-7-11-17-18-12(19)8-9-13(18)20/h8-9,17H,4-7,10-11H2,1-3H3,(H,16,21)
InChIKeyJUCFVSKYPOGCLG-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.50
Rot. Bonds8

About tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate

tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate (PubChem CID 174282429) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate
PubChem CID174282429
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNN1C(=O)C=CC1=O
InChIInChI=1S/C15H25N3O4/c1-15(2,3)22-14(21)16-10-6-4-5-7-11-17-18-12(19)8-9-13(18)20/h8-9,17H,4-7,10-11H2,1-3H3,(H,16,21)
InChIKeyJUCFVSKYPOGCLG-UHFFFAOYSA-N
XLogP1.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate (CID 174282429) is tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate?
The InChIKey is JUCFVSKYPOGCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-15(2,3)22-14(21)16-10-6-4-5-7-11-17-18-12(19)8-9-13(18)20/h8-9,17H,4-7,10-11H2,1-3H3,(H,16,21).
What are the key properties of tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate?
tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate has a molecular weight of 311.38 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate is sourced from PubChem (CID 174282429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).