4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide

C16H25N3O3 — CID 177147202

IUPAC4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide
SMILESCNC(=O)C(=O)CCC(C)NC(=O)c1c[nH]cc1C(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-10(6-7-13(20)15(22)17-5)19-14(21)11-8-18-9-12(11)16(2,3)4/h8-10,18H,6-7H2,1-5H3,(H,17,22)(H,19,21)
InChIKeyZLFBGQQYIPPNAF-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.53
Rot. Bonds6

About 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide

4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide (PubChem CID 177147202) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide
PubChem CID177147202
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide
SMILESCNC(=O)C(=O)CCC(C)NC(=O)c1c[nH]cc1C(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-10(6-7-13(20)15(22)17-5)19-14(21)11-8-18-9-12(11)16(2,3)4/h8-10,18H,6-7H2,1-5H3,(H,17,22)(H,19,21)
InChIKeyZLFBGQQYIPPNAF-UHFFFAOYSA-N
XLogP1.53
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide (CID 177147202) is 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide is CNC(=O)C(=O)CCC(C)NC(=O)c1c[nH]cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is ZLFBGQQYIPPNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10(6-7-13(20)15(22)17-5)19-14(21)11-8-18-9-12(11)16(2,3)4/h8-10,18H,6-7H2,1-5H3,(H,17,22)(H,19,21).
What are the key properties of 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide?
4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 307.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 177147202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).