6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C18H26N2O5 — CID 137425627

IUPAC6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESNCCCCCC(=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H26N2O5/c19-11-3-1-2-4-17(23)25-18(24)14-7-5-13(6-8-14)12-20-15(21)9-10-16(20)22/h9-10,13-14H,1-8,11-12,19H2
InChIKeyVBJFRKWWTQKSFX-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.31
Rot. Bonds8

About 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 137425627) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID137425627
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESNCCCCCC(=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H26N2O5/c19-11-3-1-2-4-17(23)25-18(24)14-7-5-13(6-8-14)12-20-15(21)9-10-16(20)22/h9-10,13-14H,1-8,11-12,19H2
InChIKeyVBJFRKWWTQKSFX-UHFFFAOYSA-N
XLogP1.31
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
Pyrrolidin-1-yl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 58185086
(2,5-Dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
[4-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 18947725
[4-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxymethyl]cyclohexyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 21359083
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;pyrrolidine-2,5-dione
CID 21664220
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563
6-(4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexane-1-carboxamido)hexanoic acid
CID 22402159
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
(2,5-Dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
CID 58592351
4-[[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 59148260
4-[[6-[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 59148282

Frequently Asked Questions

What is the IUPAC name of 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 137425627) is 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is NCCCCCC(=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is VBJFRKWWTQKSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c19-11-3-1-2-4-17(23)25-18(24)14-7-5-13(6-8-14)12-20-15(21)9-10-16(20)22/h9-10,13-14H,1-8,11-12,19H2.
What are the key properties of 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexanoyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 137425627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).