methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate

C13H12N2O4 — CID 168695311

IUPACmethyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc3ocnc23)C1
InChIInChI=1S/C13H12N2O4/c1-18-13(17)8-5-11(16)15(6-8)9-3-2-4-10-12(9)14-7-19-10/h2-4,7-8H,5-6H2,1H3
InChIKeyHHYJDXSRGGBOHK-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.35
Rot. Bonds2

About methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695311) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168695311
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc3ocnc23)C1
InChIInChI=1S/C13H12N2O4/c1-18-13(17)8-5-11(16)15(6-8)9-3-2-4-10-12(9)14-7-19-10/h2-4,7-8H,5-6H2,1H3
InChIKeyHHYJDXSRGGBOHK-UHFFFAOYSA-N
XLogP1.35
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664145
methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695320
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695276
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
methyl 1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878785
methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate
CID 168695069
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate (CID 168695311) is methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc3ocnc23)C1.
What is the InChIKey of methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HHYJDXSRGGBOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-13(17)8-5-11(16)15(6-8)9-3-2-4-10-12(9)14-7-19-10/h2-4,7-8H,5-6H2,1H3.
What are the key properties of methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzoxazol-4-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).