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

C15H23N3O5 — CID 75412374

IUPACtert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23N3O5/c1-15(2,3)23-14(22)17-16-11(19)7-5-4-6-10-18-12(20)8-9-13(18)21/h8-9H,4-7,10H2,1-3H3,(H,16,19)(H,17,22)
InChIKeyHBZQATUQAYTCSH-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.03
Rot. Bonds6

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

tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate (PubChem CID 75412374) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate
PubChem CID75412374
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nametert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23N3O5/c1-15(2,3)23-14(22)17-16-11(19)7-5-4-6-10-18-12(20)8-9-13(18)21/h8-9H,4-7,10H2,1-3H3,(H,16,19)(H,17,22)
InChIKeyHBZQATUQAYTCSH-UHFFFAOYSA-N
XLogP1.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(t-Butoxycarbonyl)-2-(6-methacrylamido hexanoyl)hydrazine
CID 87662767
[6-(2,5-Dioxopyrrol-1-yl)hexanoylamino]carbamic acid
CID 67800187
6-(2,5-dioxopyrrol-1-yl)-N'-methylhexanehydrazide
CID 70790417
tert-butyl 2-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinecarboxylate
CID 71004159
tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 71294466
tert-Butyl 2-(4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoyl)hydrazinecarboxylate
CID 86644087
N'-acetyl-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide
CID 90364706
tert-butyl N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hydrazinyl]carbamate
CID 124117459
6-(2,5-dioxopyrrol-1-yl)-N'-methylhexanehydrazide;methane
CID 157918198
6-(2,5-dioxopyrrol-1-yl)-N'-methylhexanehydrazide;molecular hydrogen
CID 169205494
tert-butyl N-[6-[(2,5-dioxopyrrol-1-yl)amino]hexyl]carbamate
CID 174282429
tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate
CID 176903622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate?
The IUPAC name of tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate (CID 75412374) is tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate?
The canonical SMILES for tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate is CC(C)(C)OC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate?
The InChIKey is HBZQATUQAYTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-15(2,3)23-14(22)17-16-11(19)7-5-4-6-10-18-12(20)8-9-13(18)21/h8-9H,4-7,10H2,1-3H3,(H,16,19)(H,17,22).
What are the key properties of tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate?
tert-butyl N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamate has a molecular weight of 325.37 g/mol, XLogP of 1.03, 6 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)hexanoylamino]carbamate is sourced from PubChem (CID 75412374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).