ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate

C14H17NO3 — CID 138984880

IUPACethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H]2CCN(C)C2=O)cc1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)11-6-4-10(5-7-11)12-8-9-15(2)13(12)16/h4-7,12H,3,8-9H2,1-2H3/t12-/m0/s1
InChIKeyUCLWQHHBKQWNOT-LBPRGKRZSA-N
MW247.29 g/mol
LogP1.81
Rot. Bonds3

About ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate

ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate (PubChem CID 138984880) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate
PubChem CID138984880
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H]2CCN(C)C2=O)cc1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)11-6-4-10(5-7-11)12-8-9-15(2)13(12)16/h4-7,12H,3,8-9H2,1-2H3/t12-/m0/s1
InChIKeyUCLWQHHBKQWNOT-LBPRGKRZSA-N
XLogP1.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-cyclopropylsulfinylbenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate (CID 138984880) is ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate is CCOC(=O)c1ccc([C@@H]2CCN(C)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate?
The InChIKey is UCLWQHHBKQWNOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)11-6-4-10(5-7-11)12-8-9-15(2)13(12)16/h4-7,12H,3,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate?
ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate has a molecular weight of 247.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate is sourced from PubChem (CID 138984880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).