2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid

C18H26N2O6 — CID 69159352

IUPAC2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid
SMILESCCCCC(C(=O)O)(C(=O)ON)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H26N2O6/c1-2-3-10-18(16(23)24,17(25)26-19)13-6-4-12(5-7-13)11-20-14(21)8-9-15(20)22/h8-9,12-13H,2-7,10-11,19H2,1H3,(H,23,24)
InChIKeyBGPLDQDGKVZJCA-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.40
Rot. Bonds8

About 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid

2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid (PubChem CID 69159352) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid.

Molecular Properties

Compound Name2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid
PubChem CID69159352
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid
SMILESCCCCC(C(=O)O)(C(=O)ON)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H26N2O6/c1-2-3-10-18(16(23)24,17(25)26-19)13-6-4-12(5-7-13)11-20-14(21)8-9-15(20)22/h8-9,12-13H,2-7,10-11,19H2,1H3,(H,23,24)
InChIKeyBGPLDQDGKVZJCA-UHFFFAOYSA-N
XLogP1.40
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid
CID 67530987
2-(4-Aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid
CID 68764613
1-Carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 69296392
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 122518917
4-[4-(2,5-Dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid
CID 139373298
2-[4-(2,5-Dioxopyrrol-1-yl)butanoyl]undecanoic acid
CID 176082874
1-[(2,5-Dioxopyrrol-1-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310397

Frequently Asked Questions

What is the IUPAC name of 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid?
The IUPAC name of 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid (CID 69159352) is 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid.
What is the SMILES notation for 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid?
The canonical SMILES for 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid is CCCCC(C(=O)O)(C(=O)ON)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid?
The InChIKey is BGPLDQDGKVZJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-2-3-10-18(16(23)24,17(25)26-19)13-6-4-12(5-7-13)11-20-14(21)8-9-15(20)22/h8-9,12-13H,2-7,10-11,19H2,1H3,(H,23,24).
What are the key properties of 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid?
2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid has a molecular weight of 366.41 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid is sourced from PubChem (CID 69159352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).