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

C20H17FN2O4 — CID 94671653

IUPACethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccccc4F)nc3c2)C1
InChIInChI=1S/C20H17FN2O4/c1-2-26-20(25)12-9-18(24)23(11-12)13-7-8-17-16(10-13)22-19(27-17)14-5-3-4-6-15(14)21/h3-8,10,12H,2,9,11H2,1H3/t12-/m0/s1
InChIKeySLFJEDQBHUNJOU-LBPRGKRZSA-N
MW368.36 g/mol
LogP3.55
Rot. Bonds4

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

ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 94671653) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID94671653
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Nameethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccccc4F)nc3c2)C1
InChIInChI=1S/C20H17FN2O4/c1-2-26-20(25)12-9-18(24)23(11-12)13-7-8-17-16(10-13)22-19(27-17)14-5-3-4-6-15(14)21/h3-8,10,12H,2,9,11H2,1H3/t12-/m0/s1
InChIKeySLFJEDQBHUNJOU-LBPRGKRZSA-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 (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylate
CID 94671635
(3R)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 94671704
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
ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068436
(3S)-1-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671729
methyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50882314
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 50881711
1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772293

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate (CID 94671653) is ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccccc4F)nc3c2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SLFJEDQBHUNJOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-2-26-20(25)12-9-18(24)23(11-12)13-7-8-17-16(10-13)22-19(27-17)14-5-3-4-6-15(14)21/h3-8,10,12H,2,9,11H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
ethyl (3S)-1-[2-(2-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 (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94671653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).