carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione

C22H31N3O8 — CID 87989039

IUPACcarboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
SMILESCC(N)CCCC(=O)OC(=O)O.O=C1C=CC(=O)N1CC1CCC(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C15H18N2O4.C7H13NO4/c18-12-5-6-13(19)16(12)9-10-1-3-11(4-2-10)17-14(20)7-8-15(17)21;1-5(8)3-2-4-6(9)12-7(10)11/h5-6,10-11H,1-4,7-9H2;5H,2-4,8H2,1H3,(H,10,11)
InChIKeyJJIRJMARFLMTCI-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.34
Rot. Bonds7

About carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione

carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione (PubChem CID 87989039) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Namecarboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
PubChem CID87989039
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Namecarboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
SMILESCC(N)CCCC(=O)OC(=O)O.O=C1C=CC(=O)N1CC1CCC(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C15H18N2O4.C7H13NO4/c18-12-5-6-13(19)16(12)9-10-1-3-11(4-2-10)17-14(20)7-8-15(17)21;1-5(8)3-2-4-6(9)12-7(10)11/h5-6,10-11H,1-4,7-9H2;5H,2-4,8H2,1H3,(H,10,11)
InChIKeyJJIRJMARFLMTCI-UHFFFAOYSA-N
XLogP1.34
TPSA164.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
The IUPAC name of carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione (CID 87989039) is carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione is CC(N)CCCC(=O)OC(=O)O.O=C1C=CC(=O)N1CC1CCC(N2C(=O)CCC2=O)CC1.
What is the InChIKey of carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
The InChIKey is JJIRJMARFLMTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.C7H13NO4/c18-12-5-6-13(19)16(12)9-10-1-3-11(4-2-10)17-14(20)7-8-15(17)21;1-5(8)3-2-4-6(9)12-7(10)11/h5-6,10-11H,1-4,7-9H2;5H,2-4,8H2,1H3,(H,10,11).
What are the key properties of carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione has a molecular weight of 465.50 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 87989039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).