[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C17H22N2O6 — CID 87650050

IUPAC[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCCC(=O)N(C=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H22N2O6/c1-2-3-16(23)19(11-20)25-17(24)13-6-4-12(5-7-13)10-18-14(21)8-9-15(18)22/h8-9,11-13H,2-7,10H2,1H3
InChIKeyNMHPYJALMUMRRS-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.96
Rot. Bonds6

About [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 87650050) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID87650050
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCCC(=O)N(C=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H22N2O6/c1-2-3-16(23)19(11-20)25-17(24)13-6-4-12(5-7-13)10-18-14(21)8-9-15(18)22/h8-9,11-13H,2-7,10H2,1H3
InChIKeyNMHPYJALMUMRRS-UHFFFAOYSA-N
XLogP0.96
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 87650050) is [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CCCC(=O)N(C=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is NMHPYJALMUMRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-2-3-16(23)19(11-20)25-17(24)13-6-4-12(5-7-13)10-18-14(21)8-9-15(18)22/h8-9,11-13H,2-7,10H2,1H3.
What are the key properties of [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 87650050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).