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

C16H21NO4 — CID 68816652

IUPACethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccccc1OC(C)=O
InChIInChI=1S/C16H21NO4/c1-3-20-16(19)14-8-6-10-17(14)11-13-7-4-5-9-15(13)21-12(2)18/h4-5,7,9,14H,3,6,8,10-11H2,1-2H3
InChIKeyHHYINJSVNXXMBW-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.14
Rot. Bonds5

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

ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 68816652) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID68816652
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccccc1OC(C)=O
InChIInChI=1S/C16H21NO4/c1-3-20-16(19)14-8-6-10-17(14)11-13-7-4-5-9-15(13)21-12(2)18/h4-5,7,9,14H,3,6,8,10-11H2,1-2H3
InChIKeyHHYINJSVNXXMBW-UHFFFAOYSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.14
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 ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 68816652) is ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1ccccc1OC(C)=O.
What is the InChIKey of ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is HHYINJSVNXXMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-20-16(19)14-8-6-10-17(14)11-13-7-4-5-9-15(13)21-12(2)18/h4-5,7,9,14H,3,6,8,10-11H2,1-2H3.
What are the key properties of ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 68816652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).