ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C17H23NO4 — CID 21469647

IUPACethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(O)CN1C(=O)Cc1ccc(C)cc1C
InChIInChI=1S/C17H23NO4/c1-4-22-17(21)15-9-14(19)10-18(15)16(20)8-13-6-5-11(2)7-12(13)3/h5-7,14-15,19H,4,8-10H2,1-3H3
InChIKeyDMLRFPFXBRQOML-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.37
Rot. Bonds4

About ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 21469647) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID21469647
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(O)CN1C(=O)Cc1ccc(C)cc1C
InChIInChI=1S/C17H23NO4/c1-4-22-17(21)15-9-14(19)10-18(15)16(20)8-13-6-5-11(2)7-12(13)3/h5-7,14-15,19H,4,8-10H2,1-3H3
InChIKeyDMLRFPFXBRQOML-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 21469647) is ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is CCOC(=O)C1CC(O)CN1C(=O)Cc1ccc(C)cc1C.
What is the InChIKey of ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DMLRFPFXBRQOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-22-17(21)15-9-14(19)10-18(15)16(20)8-13-6-5-11(2)7-12(13)3/h5-7,14-15,19H,4,8-10H2,1-3H3.
What are the key properties of ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 21469647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).