(3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid

C18H16N2O3 — CID 95136327

IUPAC(3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(c2cccc(/C=C/c3ccccn3)c2)C1
InChIInChI=1S/C18H16N2O3/c21-17-11-14(18(22)23)12-20(17)16-6-3-4-13(10-16)7-8-15-5-1-2-9-19-15/h1-10,14H,11-12H2,(H,22,23)/b8-7+/t14-/m1/s1
InChIKeyNTUCVGLWHFCMJC-HSBSLETESA-N
MW308.34 g/mol
LogP2.69
Rot. Bonds4

About (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid

(3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 95136327) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid
PubChem CID95136327
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(c2cccc(/C=C/c3ccccn3)c2)C1
InChIInChI=1S/C18H16N2O3/c21-17-11-14(18(22)23)12-20(17)16-6-3-4-13(10-16)7-8-15-5-1-2-9-19-15/h1-10,14H,11-12H2,(H,22,23)/b8-7+/t14-/m1/s1
InChIKeyNTUCVGLWHFCMJC-HSBSLETESA-N
XLogP2.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82513214
(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691246
1-(3-bromophenyl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 42890520
(3S)-1-[3-[(4R)-4-carbamoyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94076238
(3S)-1-(9H-fluoren-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 51616571
1-(3-chlorophenyl)-N-cyclopropyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55577980
(3S)-1-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 68615660
1-(3-chlorophenyl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 42953054
(3S)-5-oxo-1-[3-[(2-phenylacetyl)amino]phenyl]pyrrolidine-3-carboxylic acid
CID 95121101
1-(3-amino-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692272
1-(2-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692273

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid (CID 95136327) is (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(c2cccc(/C=C/c3ccccn3)c2)C1.
What is the InChIKey of (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NTUCVGLWHFCMJC-HSBSLETESA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17-11-14(18(22)23)12-20(17)16-6-3-4-13(10-16)7-8-15-5-1-2-9-19-15/h1-10,14H,11-12H2,(H,22,23)/b8-7+/t14-/m1/s1.
What are the key properties of (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid?
(3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95136327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).