ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate

C14H19NO3 — CID 12596796

IUPACethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate
SMILESCCOC(=O)c1c(O)cc(C)cc1N1CCCC1
InChIInChI=1S/C14H19NO3/c1-3-18-14(17)13-11(15-6-4-5-7-15)8-10(2)9-12(13)16/h8-9,16H,3-7H2,1-2H3
InChIKeyPFHZNFCJNBOZOZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.48
Rot. Bonds3

About ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate

ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate (PubChem CID 12596796) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate
PubChem CID12596796
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate
SMILESCCOC(=O)c1c(O)cc(C)cc1N1CCCC1
InChIInChI=1S/C14H19NO3/c1-3-18-14(17)13-11(15-6-4-5-7-15)8-10(2)9-12(13)16/h8-9,16H,3-7H2,1-2H3
InChIKeyPFHZNFCJNBOZOZ-UHFFFAOYSA-N
XLogP2.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate?
The IUPAC name of ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate (CID 12596796) is ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate?
The canonical SMILES for ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate is CCOC(=O)c1c(O)cc(C)cc1N1CCCC1.
What is the InChIKey of ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate?
The InChIKey is PFHZNFCJNBOZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-18-14(17)13-11(15-6-4-5-7-15)8-10(2)9-12(13)16/h8-9,16H,3-7H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate?
ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate has a molecular weight of 249.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 12596796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).