4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

C11H18N2O5 — CID 79216415

IUPAC4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N(CCO)CCO)C1
InChIInChI=1S/C11H18N2O5/c14-5-3-13(4-6-15)11(18)12-9-2-1-8(7-9)10(16)17/h1-2,8-9,14-15H,3-7H2,(H,12,18)(H,16,17)
InChIKeyCWLABKRUWLIKNB-UHFFFAOYSA-N
MW258.27 g/mol
LogP-0.99
Rot. Bonds6

About 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216415) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216415
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N(CCO)CCO)C1
InChIInChI=1S/C11H18N2O5/c14-5-3-13(4-6-15)11(18)12-9-2-1-8(7-9)10(16)17/h1-2,8-9,14-15H,3-7H2,(H,12,18)(H,16,17)
InChIKeyCWLABKRUWLIKNB-UHFFFAOYSA-N
XLogP-0.99
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79216415) is 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(NC(=O)N(CCO)CCO)C1.
What is the InChIKey of 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is CWLABKRUWLIKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c14-5-3-13(4-6-15)11(18)12-9-2-1-8(7-9)10(16)17/h1-2,8-9,14-15H,3-7H2,(H,12,18)(H,16,17).
What are the key properties of 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of -0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).