ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate

C13H17NO3 — CID 141014623

IUPACethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC[C@H]2O)cc1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)10-5-7-11(8-6-10)14-9-3-4-12(14)15/h5-8,12,15H,2-4,9H2,1H3/t12-/m1/s1
InChIKeyICQTVMHRMATPJX-GFCCVEGCSA-N
MW235.28 g/mol
LogP1.78
Rot. Bonds3

About ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate

ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate (PubChem CID 141014623) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
PubChem CID141014623
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC[C@H]2O)cc1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)10-5-7-11(8-6-10)14-9-3-4-12(14)15/h5-8,12,15H,2-4,9H2,1H3/t12-/m1/s1
InChIKeyICQTVMHRMATPJX-GFCCVEGCSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate (CID 141014623) is ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC[C@H]2O)cc1.
What is the InChIKey of ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate?
The InChIKey is ICQTVMHRMATPJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-13(16)10-5-7-11(8-6-10)14-9-3-4-12(14)15/h5-8,12,15H,2-4,9H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate?
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate has a molecular weight of 235.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate is sourced from PubChem (CID 141014623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).