3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H22N2O4 — CID 17381921

IUPAC3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C16H22N2O4/c19-12-3-1-7-18(12)8-2-6-17-15(20)13-10-4-5-11(9-10)14(13)16(21)22/h4-5,10-11,13-14H,1-3,6-9H2,(H,17,20)(H,21,22)
InChIKeyZUTVXFGIIVQHBD-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.64
Rot. Bonds6

About 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 17381921) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID17381921
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C16H22N2O4/c19-12-3-1-7-18(12)8-2-6-17-15(20)13-10-4-5-11(9-10)14(13)16(21)22/h4-5,10-11,13-14H,1-3,6-9H2,(H,17,20)(H,21,22)
InChIKeyZUTVXFGIIVQHBD-UHFFFAOYSA-N
XLogP0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 17381921) is 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCCCN1CCCC1=O.
What is the InChIKey of 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZUTVXFGIIVQHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-12-3-1-7-18(12)8-2-6-17-15(20)13-10-4-5-11(9-10)14(13)16(21)22/h4-5,10-11,13-14H,1-3,6-9H2,(H,17,20)(H,21,22).
What are the key properties of 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 17381921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).