(1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H20N2O4 — CID 124858846

IUPAC(1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H20N2O4/c22-15-9-13(10-21(15)14-4-2-1-3-5-14)20-18(23)16-11-6-7-12(8-11)17(16)19(24)25/h1-7,11-13,16-17H,8-10H2,(H,20,23)(H,24,25)/t11-,12-,13+,16-,17+/m0/s1
InChIKeySFKNTSNIAJPJEP-LVSLPLRBSA-N
MW340.38 g/mol
LogP1.43
Rot. Bonds4

About (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124858846) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124858846
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H20N2O4/c22-15-9-13(10-21(15)14-4-2-1-3-5-14)20-18(23)16-11-6-7-12(8-11)17(16)19(24)25/h1-7,11-13,16-17H,8-10H2,(H,20,23)(H,24,25)/t11-,12-,13+,16-,17+/m0/s1
InChIKeySFKNTSNIAJPJEP-LVSLPLRBSA-N
XLogP1.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-[(5-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 102554316
3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119149291
5-oxo-N-(5-oxo-1-phenylpyrrolidin-3-yl)pyrrolidine-2-carboxamide
CID 110746041
1,1-dimethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564044
(2R)-2-amino-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide
CID 119305747
1-cyclododecyl-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513394
N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]butanamide
CID 7546570
N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,3-diphenylpropanamide
CID 7546964
2-fluoro-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 7546765
2-fluoro-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 7546766
N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 7255002
1,1-dibenzyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969207

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (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) is (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SFKNTSNIAJPJEP-LVSLPLRBSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-15-9-13(10-21(15)14-4-2-1-3-5-14)20-18(23)16-11-6-7-12(8-11)17(16)19(24)25/h1-7,11-13,16-17H,8-10H2,(H,20,23)(H,24,25)/t11-,12-,13+,16-,17+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124858846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).