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

C15H22N2O3 — CID 60857394

IUPAC3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1CCC(CNC(=O)C2C3C=CC(C3)C2C(=O)O)C1
InChIInChI=1S/C15H22N2O3/c1-17-5-4-9(8-17)7-16-14(18)12-10-2-3-11(6-10)13(12)15(19)20/h2-3,9-13H,4-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyJFZILEZSUPPGQX-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.58
Rot. Bonds4

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

3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 60857394) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID60857394
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1CCC(CNC(=O)C2C3C=CC(C3)C2C(=O)O)C1
InChIInChI=1S/C15H22N2O3/c1-17-5-4-9(8-17)7-16-14(18)12-10-2-3-11(6-10)13(12)15(19)20/h2-3,9-13H,4-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyJFZILEZSUPPGQX-UHFFFAOYSA-N
XLogP0.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-(Butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-{[3-(2-Oxopyrrolidin-1-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17381921
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
6-{N-[3-(2-oxopyrrolidinyl)propyl]carbamoyl}cyclohex-3-enecarboxylic acid
CID 17379032
3-(4-Methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 651269
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
3-(N-Cyclohexylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 4301998
3-(Pyrrolidine-1-carbonyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148333
3-(4-Methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862553
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588
3-(2-Hydroxy-ethylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133168

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 60857394) is 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN1CCC(CNC(=O)C2C3C=CC(C3)C2C(=O)O)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JFZILEZSUPPGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-17-5-4-9(8-17)7-16-14(18)12-10-2-3-11(6-10)13(12)15(19)20/h2-3,9-13H,4-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 60857394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).