[(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

C17H22N2O4 — CID 97084769

IUPAC[(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESO=C(OC[C@@H]1CCCCO1)[C@@H]1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C17H22N2O4/c20-16-9-13(10-19(16)11-14-5-1-3-7-18-14)17(21)23-12-15-6-2-4-8-22-15/h1,3,5,7,13,15H,2,4,6,8-12H2/t13-,15+/m1/s1
InChIKeyMYJIQPSNEOIJTH-HIFRSBDPSA-N
MW318.37 g/mol
LogP1.54
Rot. Bonds5

About [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

[(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 97084769) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID97084769
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESO=C(OC[C@@H]1CCCCO1)[C@@H]1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C17H22N2O4/c20-16-9-13(10-19(16)11-14-5-1-3-7-18-14)17(21)23-12-15-6-2-4-8-22-15/h1,3,5,7,13,15H,2,4,6,8-12H2/t13-,15+/m1/s1
InChIKeyMYJIQPSNEOIJTH-HIFRSBDPSA-N
XLogP1.54
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (CID 97084769) is [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is O=C(OC[C@@H]1CCCCO1)[C@@H]1CC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is MYJIQPSNEOIJTH-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-16-9-13(10-19(16)11-14-5-1-3-7-18-14)17(21)23-12-15-6-2-4-8-22-15/h1,3,5,7,13,15H,2,4,6,8-12H2/t13-,15+/m1/s1.
What are the key properties of [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
[(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 97084769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).