methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate

C15H19NO4 — CID 68816687

IUPACmethyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccccc1OC(C)=O
InChIInChI=1S/C15H19NO4/c1-11(17)20-14-8-4-3-6-12(14)10-16-9-5-7-13(16)15(18)19-2/h3-4,6,8,13H,5,7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyFGESPNJGFUATDV-ZDUSSCGKSA-N
MW277.32 g/mol
LogP1.75
Rot. Bonds4

About methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 68816687) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID68816687
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccccc1OC(C)=O
InChIInChI=1S/C15H19NO4/c1-11(17)20-14-8-4-3-6-12(14)10-16-9-5-7-13(16)15(18)19-2/h3-4,6,8,13H,5,7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyFGESPNJGFUATDV-ZDUSSCGKSA-N
XLogP1.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 68816687) is methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1ccccc1OC(C)=O.
What is the InChIKey of methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is FGESPNJGFUATDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(17)20-14-8-4-3-6-12(14)10-16-9-5-7-13(16)15(18)19-2/h3-4,6,8,13H,5,7,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 68816687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).