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

C16H20N2O6 — CID 88984263

IUPAC[formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCC(=O)N(C=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H20N2O6/c1-2-13(20)18(10-19)24-16(23)12-5-3-11(4-6-12)9-17-14(21)7-8-15(17)22/h7-8,10-12H,2-6,9H2,1H3
InChIKeyYUEJOHDQXGOBRS-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.57
Rot. Bonds5

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

[formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 88984263) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is [formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID88984263
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCC(=O)N(C=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H20N2O6/c1-2-13(20)18(10-19)24-16(23)12-5-3-11(4-6-12)9-17-14(21)7-8-15(17)22/h7-8,10-12H,2-6,9H2,1H3
InChIKeyYUEJOHDQXGOBRS-UHFFFAOYSA-N
XLogP0.57
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.57
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 [formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 88984263) is [formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CCC(=O)N(C=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is YUEJOHDQXGOBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-2-13(20)18(10-19)24-16(23)12-5-3-11(4-6-12)9-17-14(21)7-8-15(17)22/h7-8,10-12H,2-6,9H2,1H3.
What are the key properties of [formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88984263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).