methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate

C20H17ClN2O4 — CID 94068454

IUPACmethyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)C1
InChIInChI=1S/C20H17ClN2O4/c1-11-3-4-12(19-22-15-9-14(21)5-6-17(15)27-19)7-16(11)23-10-13(8-18(23)24)20(25)26-2/h3-7,9,13H,8,10H2,1-2H3/t13-/m0/s1
InChIKeyNEMDLHCGPMHTPC-ZDUSSCGKSA-N
MW384.82 g/mol
LogP3.98
Rot. Bonds3

About methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate

methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 94068454) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID94068454
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Namemethyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)C1
InChIInChI=1S/C20H17ClN2O4/c1-11-3-4-12(19-22-15-9-14(21)5-6-17(15)27-19)7-16(11)23-10-13(8-18(23)24)20(25)26-2/h3-7,9,13H,8,10H2,1-2H3/t13-/m0/s1
InChIKeyNEMDLHCGPMHTPC-ZDUSSCGKSA-N
XLogP3.98
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50880032
methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879769
ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068436
methyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50882314
(3S)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94068450
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075793
ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 94671650
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362129
ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50881777

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate (CID 94068454) is methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@H]1CC(=O)N(c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)C1.
What is the InChIKey of methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NEMDLHCGPMHTPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-11-3-4-12(19-22-15-9-14(21)5-6-17(15)27-19)7-16(11)23-10-13(8-18(23)24)20(25)26-2/h3-7,9,13H,8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94068454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).