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

C20H22N2O5 — CID 42950225

IUPAC3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1N1CCCC1=O
InChIInChI=1S/C20H22N2O5/c1-27-15-10-13(6-7-14(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)
InChIKeyZFTUEWVWHKUGAP-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.28
Rot. Bonds5

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

3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 42950225) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID42950225
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1N1CCCC1=O
InChIInChI=1S/C20H22N2O5/c1-27-15-10-13(6-7-14(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)
InChIKeyZFTUEWVWHKUGAP-UHFFFAOYSA-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'}

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Related Compounds

(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
2-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180002
(1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336597
(1R,6S)-6-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 95570309
3-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropanoic acid
CID 62232072
cis-(1R,2S)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2-nitrocyclopropane-1-carboxamide
CID 52537440
9-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984649
(2R)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-2-carboxamide
CID 119699368
(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
N-(3,4-dimethylphenyl)-N'-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679388
N'-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-methoxyphenyl)oxamide
CID 30679370
3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42930497

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 42950225) is 3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1N1CCCC1=O.
What is the InChIKey of 3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZFTUEWVWHKUGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-27-15-10-13(6-7-14(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).
What are the key properties of 3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[3-methoxy-4-(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 3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 42950225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).