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

C16H19N3O6 — CID 174498725

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESNC1(C(=O)ON2C(=O)CCC2=O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H19N3O6/c17-16(15(24)25-19-13(22)3-4-14(19)23)7-5-10(6-8-16)9-18-11(20)1-2-12(18)21/h1-2,10H,3-9,17H2
InChIKeyDSVYMJJYYGTVHK-UHFFFAOYSA-N
MW349.34 g/mol
LogP-0.59
Rot. Bonds4

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

(2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 174498725) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID174498725
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESNC1(C(=O)ON2C(=O)CCC2=O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H19N3O6/c17-16(15(24)25-19-13(22)3-4-14(19)23)7-5-10(6-8-16)9-18-11(20)1-2-12(18)21/h1-2,10H,3-9,17H2
InChIKeyDSVYMJJYYGTVHK-UHFFFAOYSA-N
XLogP-0.59
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 174498725) is (2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is NC1(C(=O)ON2C(=O)CCC2=O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is DSVYMJJYYGTVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c17-16(15(24)25-19-13(22)3-4-14(19)23)7-5-10(6-8-16)9-18-11(20)1-2-12(18)21/h1-2,10H,3-9,17H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 349.34 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-amino-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 174498725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).