[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate

C19H20N2O3 — CID 97082060

IUPAC[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@H]1CC(=O)N(CCc2ccccc2)C1)c1cccnc1
InChIInChI=1S/C19H20N2O3/c22-18-11-16(14-24-19(23)17-7-4-9-20-12-17)13-21(18)10-8-15-5-2-1-3-6-15/h1-7,9,12,16H,8,10-11,13-14H2/t16-/m0/s1
InChIKeyDZXSHJBFKMWPFR-INIZCTEOSA-N
MW324.38 g/mol
LogP2.33
Rot. Bonds6

About [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate

[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate (PubChem CID 97082060) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate
PubChem CID97082060
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@H]1CC(=O)N(CCc2ccccc2)C1)c1cccnc1
InChIInChI=1S/C19H20N2O3/c22-18-11-16(14-24-19(23)17-7-4-9-20-12-17)13-21(18)10-8-15-5-2-1-3-6-15/h1-7,9,12,16H,8,10-11,13-14H2/t16-/m0/s1
InChIKeyDZXSHJBFKMWPFR-INIZCTEOSA-N
XLogP2.33
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate (CID 97082060) is [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate is O=C(OC[C@H]1CC(=O)N(CCc2ccccc2)C1)c1cccnc1.
What is the InChIKey of [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate?
The InChIKey is DZXSHJBFKMWPFR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18-11-16(14-24-19(23)17-7-4-9-20-12-17)13-21(18)10-8-15-5-2-1-3-6-15/h1-7,9,12,16H,8,10-11,13-14H2/t16-/m0/s1.
What are the key properties of [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate?
[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 97082060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).