3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate

C21H22N2O4 — CID 12050235

IUPAC3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESO=C(C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c24-19(17-9-2-1-3-10-17)20(25)23-13-5-11-18(23)21(26)27-14-6-8-16-7-4-12-22-15-16/h1-4,7,9-10,12,15,18H,5-6,8,11,13-14H2/t18-/m0/s1
InChIKeyHXTLHHVZELOINL-SFHVURJKSA-N
MW366.42 g/mol
LogP2.43
Rot. Bonds7

About 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate

3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate (PubChem CID 12050235) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
PubChem CID12050235
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESO=C(C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c24-19(17-9-2-1-3-10-17)20(25)23-13-5-11-18(23)21(26)27-14-6-8-16-7-4-12-22-15-16/h1-4,7,9-10,12,15,18H,5-6,8,11,13-14H2/t18-/m0/s1
InChIKeyHXTLHHVZELOINL-SFHVURJKSA-N
XLogP2.43
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate (CID 12050235) is 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate is O=C(C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)c1ccccc1.
What is the InChIKey of 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is HXTLHHVZELOINL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19(17-9-2-1-3-10-17)20(25)23-13-5-11-18(23)21(26)27-14-6-8-16-7-4-12-22-15-16/h1-4,7,9-10,12,15,18H,5-6,8,11,13-14H2/t18-/m0/s1.
What are the key properties of 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 12050235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).