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

C19H20N2O4 — CID 98336597

IUPAC(1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H20N2O4/c22-15-2-1-9-21(15)14-7-5-13(6-8-14)20-18(23)16-11-3-4-12(10-11)17(16)19(24)25/h3-8,11-12,16-17H,1-2,9-10H2,(H,20,23)(H,24,25)/t11-,12-,16+,17-/m0/s1
InChIKeyFBLYCKYJJKZADG-NQERCMRGSA-N
MW340.38 g/mol
LogP2.27
Rot. Bonds4

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

(1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98336597) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98336597
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H20N2O4/c22-15-2-1-9-21(15)14-7-5-13(6-8-14)20-18(23)16-11-3-4-12(10-11)17(16)19(24)25/h3-8,11-12,16-17H,1-2,9-10H2,(H,20,23)(H,24,25)/t11-,12-,16+,17-/m0/s1
InChIKeyFBLYCKYJJKZADG-NQERCMRGSA-N
XLogP2.27
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 ≤ 52.27
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-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42950225
(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
N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7686385
(1R,2S,3S,4S)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40636044
2-N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclobutane-1,2-dicarboxamide
CID 167890277
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
9-amino-N-[4-(2-oxopyrrolidin-1-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984328
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880212
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
(1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724800

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98336597) is (1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FBLYCKYJJKZADG-NQERCMRGSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-15-2-1-9-21(15)14-7-5-13(6-8-14)20-18(23)16-11-3-4-12(10-11)17(16)19(24)25/h3-8,11-12,16-17H,1-2,9-10H2,(H,20,23)(H,24,25)/t11-,12-,16+,17-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98336597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).