[(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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Related Compounds

oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 78769308
5-oxo-N-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-N-(thiolan-3-yl)pyrrolidine-3-carboxamide
CID 55873147
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxo-N-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55875470
1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136932
(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 71987180
5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 55641669
4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 126791996
[(1S)-1-pyridin-2-ylbut-3-ynyl] (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 99701955
(3R)-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 125419089
1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 91646682
(3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 94032967
(4S)-4-[(2R,5S)-2,5-dimethylmorpholine-4-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 100844938

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).