methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate

C17H19ClN2O3 — CID 42122968

IUPACmethyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1nc(-c2cccc(Cl)c2)oc1C
InChIInChI=1S/C17H19ClN2O3/c1-11-14(10-20-8-4-7-15(20)17(21)22-2)19-16(23-11)12-5-3-6-13(18)9-12/h3,5-6,9,15H,4,7-8,10H2,1-2H3/t15-/m0/s1
InChIKeySGLOUMLTERWYJS-HNNXBMFYSA-N
MW334.80 g/mol
LogP3.44
Rot. Bonds4

About methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 42122968) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID42122968
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Namemethyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1nc(-c2cccc(Cl)c2)oc1C
InChIInChI=1S/C17H19ClN2O3/c1-11-14(10-20-8-4-7-15(20)17(21)22-2)19-16(23-11)12-5-3-6-13(18)9-12/h3,5-6,9,15H,4,7-8,10H2,1-2H3/t15-/m0/s1
InChIKeySGLOUMLTERWYJS-HNNXBMFYSA-N
XLogP3.44
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate (CID 42122968) is methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1nc(-c2cccc(Cl)c2)oc1C.
What is the InChIKey of methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is SGLOUMLTERWYJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-11-14(10-20-8-4-7-15(20)17(21)22-2)19-16(23-11)12-5-3-6-13(18)9-12/h3,5-6,9,15H,4,7-8,10H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42122968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).