methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate

C18H20ClN3O4 — CID 25376191

IUPACmethyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccon2)[C@H](c2cccc(Cl)c2)N1C
InChIInChI=1S/C18H20ClN3O4/c1-22-15(18(24)25-2)9-14(16(22)11-4-3-5-12(19)8-11)17(23)20-10-13-6-7-26-21-13/h3-8,14-16H,9-10H2,1-2H3,(H,20,23)/t14-,15-,16-/m0/s1
InChIKeyOAAOFRCGODOQMP-JYJNAYRXSA-N
MW377.83 g/mol
LogP2.18
Rot. Bonds5

About methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 25376191) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID25376191
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Namemethyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccon2)[C@H](c2cccc(Cl)c2)N1C
InChIInChI=1S/C18H20ClN3O4/c1-22-15(18(24)25-2)9-14(16(22)11-4-3-5-12(19)8-11)17(23)20-10-13-6-7-26-21-13/h3-8,14-16H,9-10H2,1-2H3,(H,20,23)/t14-,15-,16-/m0/s1
InChIKeyOAAOFRCGODOQMP-JYJNAYRXSA-N
XLogP2.18
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate (CID 25376191) is methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCc2ccon2)[C@H](c2cccc(Cl)c2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is OAAOFRCGODOQMP-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-22-15(18(24)25-2)9-14(16(22)11-4-3-5-12(19)8-11)17(23)20-10-13-6-7-26-21-13/h3-8,14-16H,9-10H2,1-2H3,(H,20,23)/t14-,15-,16-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 377.83 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 25376191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).