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

C20H17FN2O4 — CID 50881777

IUPACethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc3oc(-c4ccc(F)cc4)nc3c2)C1
InChIInChI=1S/C20H17FN2O4/c1-2-26-20(25)13-9-18(24)23(11-13)15-7-8-17-16(10-15)22-19(27-17)12-3-5-14(21)6-4-12/h3-8,10,13H,2,9,11H2,1H3
InChIKeyNHVRHYJPEAOCCJ-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.55
Rot. Bonds4

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

ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 50881777) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID50881777
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Nameethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc3oc(-c4ccc(F)cc4)nc3c2)C1
InChIInChI=1S/C20H17FN2O4/c1-2-26-20(25)13-9-18(24)23(11-13)15-7-8-17-16(10-15)22-19(27-17)12-3-5-14(21)6-4-12/h3-8,10,13H,2,9,11H2,1H3
InChIKeyNHVRHYJPEAOCCJ-UHFFFAOYSA-N
XLogP3.55
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 94671650
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
1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 50881711
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
(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362100
methyl 1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50880032
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate (CID 50881777) is ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CC(=O)N(c2ccc3oc(-c4ccc(F)cc4)nc3c2)C1.
What is the InChIKey of ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NHVRHYJPEAOCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-2-26-20(25)13-9-18(24)23(11-13)15-7-8-17-16(10-15)22-19(27-17)12-3-5-14(21)6-4-12/h3-8,10,13H,2,9,11H2,1H3.
What are the key properties of ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50881777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).