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

C15H23N3O5 — CID 176903622

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

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

tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate (PubChem CID 176903622) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate
PubChem CID176903622
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nametert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23N3O5/c1-15(2,3)23-14(22)18(16)13(21)7-5-4-6-10-17-11(19)8-9-12(17)20/h8-9H,4-7,10,16H2,1-3H3
InChIKeyQYUBDULUILKIGH-UHFFFAOYSA-N
XLogP1.11
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate (CID 176903622) is tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate is CC(C)(C)OC(=O)N(N)C(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate?
The InChIKey is QYUBDULUILKIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-15(2,3)23-14(22)18(16)13(21)7-5-4-6-10-17-11(19)8-9-12(17)20/h8-9H,4-7,10,16H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate?
tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate has a molecular weight of 325.37 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]carbamate is sourced from PubChem (CID 176903622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).