cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H14N2O5 — CID 114092529

IUPACcis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H14N2O5/c1-11(2)7(8(11)10(17)18)9(16)13-3-5(14)12-6(15)4-13/h7-8H,3-4H2,1-2H3,(H,17,18)(H,12,14,15)/t7-,8+/m1/s1
InChIKeyXBYRRJBBRPVKJF-SFYZADRCSA-N
MW254.24 g/mol
LogP-1.17
Rot. Bonds2

About cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114092529) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114092529
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namecis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H14N2O5/c1-11(2)7(8(11)10(17)18)9(16)13-3-5(14)12-6(15)4-13/h7-8H,3-4H2,1-2H3,(H,17,18)(H,12,14,15)/t7-,8+/m1/s1
InChIKeyXBYRRJBBRPVKJF-SFYZADRCSA-N
XLogP-1.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114092529) is cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XBYRRJBBRPVKJF-SFYZADRCSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-11(2)7(8(11)10(17)18)9(16)13-3-5(14)12-6(15)4-13/h7-8H,3-4H2,1-2H3,(H,17,18)(H,12,14,15)/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114092529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).