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

C20H22N2O5 — CID 124817922

IUPAC(1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1N1CCCC1=O
InChIInChI=1S/C20H22N2O5/c1-27-15-7-6-13(10-14(15)22-8-2-3-16(22)23)21-19(24)17-11-4-5-12(9-11)18(17)20(25)26/h4-7,10-12,17-18H,2-3,8-9H2,1H3,(H,21,24)(H,25,26)/t11-,12-,17-,18+/m0/s1
InChIKeyIWCTYDWYSUFLFV-GNTOHDJUSA-N
MW370.41 g/mol
LogP2.28
Rot. Bonds5

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

(1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124817922) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124817922
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1N1CCCC1=O
InChIInChI=1S/C20H22N2O5/c1-27-15-7-6-13(10-14(15)22-8-2-3-16(22)23)21-19(24)17-11-4-5-12(9-11)18(17)20(25)26/h4-7,10-12,17-18H,2-3,8-9H2,1H3,(H,21,24)(H,25,26)/t11-,12-,17-,18+/m0/s1
InChIKeyIWCTYDWYSUFLFV-GNTOHDJUSA-N
XLogP2.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42950225
(1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336597
2-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180002
3-amino-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119724563
3-amino-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]cyclopentane-1-carboxamide
CID 119724562
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 119290092
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119290061
2-methoxy-3-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]-2-methyl-3-oxopropanoic acid
CID 146136090
(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
N-cyclopentyl-N'-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679550
3,5-dimethoxy-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7687052
(1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 95570309

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124817922) is (1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1N1CCCC1=O.
What is the InChIKey of (1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IWCTYDWYSUFLFV-GNTOHDJUSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-27-15-7-6-13(10-14(15)22-8-2-3-16(22)23)21-19(24)17-11-4-5-12(9-11)18(17)20(25)26/h4-7,10-12,17-18H,2-3,8-9H2,1H3,(H,21,24)(H,25,26)/t11-,12-,17-,18+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124817922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).