carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione

C22H31N3O8 — CID 87667911

IUPACcarboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
SMILESNCCCCCC(=O)OC(=O)O.O=C1C=CC(=O)N1CC1(N2C(=O)CCC2=O)CCCCC1
InChIInChI=1S/C15H18N2O4.C7H13NO4/c18-11-4-5-12(19)16(11)10-15(8-2-1-3-9-15)17-13(20)6-7-14(17)21;8-5-3-1-2-4-6(9)12-7(10)11/h4-5H,1-3,6-10H2;1-5,8H2,(H,10,11)
InChIKeyQUYCLQMAVVZDIN-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.49
Rot. Bonds8

About carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione

carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione (PubChem CID 87667911) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Namecarboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
PubChem CID87667911
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Namecarboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
SMILESNCCCCCC(=O)OC(=O)O.O=C1C=CC(=O)N1CC1(N2C(=O)CCC2=O)CCCCC1
InChIInChI=1S/C15H18N2O4.C7H13NO4/c18-11-4-5-12(19)16(11)10-15(8-2-1-3-9-15)17-13(20)6-7-14(17)21;8-5-3-1-2-4-6(9)12-7(10)11/h4-5H,1-3,6-10H2;1-5,8H2,(H,10,11)
InChIKeyQUYCLQMAVVZDIN-UHFFFAOYSA-N
XLogP1.49
TPSA164.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
The IUPAC name of carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione (CID 87667911) is carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione is NCCCCCC(=O)OC(=O)O.O=C1C=CC(=O)N1CC1(N2C(=O)CCC2=O)CCCCC1.
What is the InChIKey of carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
The InChIKey is QUYCLQMAVVZDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.C7H13NO4/c18-11-4-5-12(19)16(11)10-15(8-2-1-3-9-15)17-13(20)6-7-14(17)21;8-5-3-1-2-4-6(9)12-7(10)11/h4-5H,1-3,6-10H2;1-5,8H2,(H,10,11).
What are the key properties of carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione has a molecular weight of 465.50 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 87667911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).