ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate

C20H17ClN2O4 — CID 94068436

IUPACethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2cccc(-c3nc4cc(Cl)ccc4o3)c2)C1
InChIInChI=1S/C20H17ClN2O4/c1-2-26-20(25)13-9-18(24)23(11-13)15-5-3-4-12(8-15)19-22-16-10-14(21)6-7-17(16)27-19/h3-8,10,13H,2,9,11H2,1H3/t13-/m1/s1
InChIKeyMKRNTPWCMIOKMD-CYBMUJFWSA-N
MW384.82 g/mol
LogP4.06
Rot. Bonds4

About ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate

ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 94068436) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID94068436
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Nameethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2cccc(-c3nc4cc(Cl)ccc4o3)c2)C1
InChIInChI=1S/C20H17ClN2O4/c1-2-26-20(25)13-9-18(24)23(11-13)15-5-3-4-12(8-15)19-22-16-10-14(21)6-7-17(16)27-19/h3-8,10,13H,2,9,11H2,1H3/t13-/m1/s1
InChIKeyMKRNTPWCMIOKMD-CYBMUJFWSA-N
XLogP4.06
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylate
CID 94671635
ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50881777
ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 94671650
methyl 1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50880032
ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 94671653
methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068454
(3S)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94068450
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731
(3R)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671672
(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671673
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 94068436) is ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CC(=O)N(c2cccc(-c3nc4cc(Cl)ccc4o3)c2)C1.
What is the InChIKey of ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MKRNTPWCMIOKMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-2-26-20(25)13-9-18(24)23(11-13)15-5-3-4-12(8-15)19-22-16-10-14(21)6-7-17(16)27-19/h3-8,10,13H,2,9,11H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate?
ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94068436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).