3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H21ClN2O3 — CID 119149291

IUPAC3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H21ClN2O3/c20-13-2-1-3-15(9-13)22-7-6-14(10-22)21-18(23)16-11-4-5-12(8-11)17(16)19(24)25/h1-5,9,11-12,14,16-17H,6-8,10H2,(H,21,23)(H,24,25)
InChIKeyGPYFAYWPCYVZCS-UHFFFAOYSA-N
MW360.84 g/mol
LogP2.56
Rot. Bonds4

About 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 119149291) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID119149291
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H21ClN2O3/c20-13-2-1-3-15(9-13)22-7-6-14(10-22)21-18(23)16-11-4-5-12(8-11)17(16)19(24)25/h1-5,9,11-12,14,16-17H,6-8,10H2,(H,21,23)(H,24,25)
InChIKeyGPYFAYWPCYVZCS-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119899508
3-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide;dihydrochloride
CID 119899510
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]piperidine-3-carboxamide;dihydrochloride
CID 119899482
3-[(5-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 102554316
(1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124858846
N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-5-hydroxypentanamide
CID 97255932
1-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608564
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608563
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119899530
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
CID 120647736
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
CID 124608464
(2R,3S)-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride
CID 120942745

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 119149291) is 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GPYFAYWPCYVZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c20-13-2-1-3-15(9-13)22-7-6-14(10-22)21-18(23)16-11-4-5-12(8-11)17(16)19(24)25/h1-5,9,11-12,14,16-17H,6-8,10H2,(H,21,23)(H,24,25).
What are the key properties of 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 360.84 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 119149291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).