ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate

C21H20N2O5 — CID 94671650

IUPACethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc3oc(-c4ccc(OC)cc4)nc3c2)C1
InChIInChI=1S/C21H20N2O5/c1-3-27-21(25)14-10-19(24)23(12-14)15-6-9-18-17(11-15)22-20(28-18)13-4-7-16(26-2)8-5-13/h4-9,11,14H,3,10,12H2,1-2H3/t14-/m1/s1
InChIKeyQFUFZLOJFUSFSW-CQSZACIVSA-N
MW380.40 g/mol
LogP3.42
Rot. Bonds5

About ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate

ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 94671650) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID94671650
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc3oc(-c4ccc(OC)cc4)nc3c2)C1
InChIInChI=1S/C21H20N2O5/c1-3-27-21(25)14-10-19(24)23(12-14)15-6-9-18-17(11-15)22-20(28-18)13-4-7-16(26-2)8-5-13/h4-9,11,14H,3,10,12H2,1-2H3/t14-/m1/s1
InChIKeyQFUFZLOJFUSFSW-CQSZACIVSA-N
XLogP3.42
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50881777
ethyl (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylate
CID 94671635
methyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50882314
ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 94671653
ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068436
(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671736
methyl 1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50880032
1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 50881711
5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 50882284
(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
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate (CID 94671650) is ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CC(=O)N(c2ccc3oc(-c4ccc(OC)cc4)nc3c2)C1.
What is the InChIKey of ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QFUFZLOJFUSFSW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-27-21(25)14-10-19(24)23(12-14)15-6-9-18-17(11-15)22-20(28-18)13-4-7-16(26-2)8-5-13/h4-9,11,14H,3,10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94671650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).