phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate

C20H23NO4 — CID 167336015

IUPACphenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate
SMILESCCN1CCC[C@H]1c1cc(O)c(C(=O)Oc2ccccc2)c(C)c1O
InChIInChI=1S/C20H23NO4/c1-3-21-11-7-10-16(21)15-12-17(22)18(13(2)19(15)23)20(24)25-14-8-5-4-6-9-14/h4-6,8-9,12,16,22-23H,3,7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyOXIWGCBZRHMLCE-INIZCTEOSA-N
MW341.41 g/mol
LogP3.78
Rot. Bonds4

About phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate

phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate (PubChem CID 167336015) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate.

Molecular Properties

Compound Namephenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate
PubChem CID167336015
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namephenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate
SMILESCCN1CCC[C@H]1c1cc(O)c(C(=O)Oc2ccccc2)c(C)c1O
InChIInChI=1S/C20H23NO4/c1-3-21-11-7-10-16(21)15-12-17(22)18(13(2)19(15)23)20(24)25-14-8-5-4-6-9-14/h4-6,8-9,12,16,22-23H,3,7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyOXIWGCBZRHMLCE-INIZCTEOSA-N
XLogP3.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate?
The IUPAC name of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate (CID 167336015) is phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate.
What is the SMILES notation for phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate?
The canonical SMILES for phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate is CCN1CCC[C@H]1c1cc(O)c(C(=O)Oc2ccccc2)c(C)c1O.
What is the InChIKey of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate?
The InChIKey is OXIWGCBZRHMLCE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-21-11-7-10-16(21)15-12-17(22)18(13(2)19(15)23)20(24)25-14-8-5-4-6-9-14/h4-6,8-9,12,16,22-23H,3,7,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate?
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate has a molecular weight of 341.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate is sourced from PubChem (CID 167336015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).