methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate

C12H13NO3 — CID 164666440

IUPACmethyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CCC(=O)N2)cc1
InChIInChI=1S/C12H13NO3/c1-16-12(15)9-4-2-8(3-5-9)10-6-7-11(14)13-10/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyWAFCKMNQCRLFPJ-SNVBAGLBSA-N
MW219.24 g/mol
LogP1.42
Rot. Bonds2

About methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate

methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate (PubChem CID 164666440) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
PubChem CID164666440
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CCC(=O)N2)cc1
InChIInChI=1S/C12H13NO3/c1-16-12(15)9-4-2-8(3-5-9)10-6-7-11(14)13-10/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyWAFCKMNQCRLFPJ-SNVBAGLBSA-N
XLogP1.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-oxopyrrolidin-2-yl)benzoic acid
CID 126804612
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate
CID 711596
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
CID 63663688
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
5-(4-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 15817594
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 2-[[4-(5-oxopyrrolidin-2-yl)phenoxy]methyl]-1,3-oxazole-4-carboxylate
CID 167878001
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
CID 125468766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate (CID 164666440) is methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2CCC(=O)N2)cc1.
What is the InChIKey of methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate?
The InChIKey is WAFCKMNQCRLFPJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)9-4-2-8(3-5-9)10-6-7-11(14)13-10/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate?
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate has a molecular weight of 219.24 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 164666440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).