ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate

C18H25NO4 — CID 21469631

IUPACethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(OC)CN1C(=O)Cc1c(C)cccc1C
InChIInChI=1S/C18H25NO4/c1-5-23-18(21)16-9-14(22-4)11-19(16)17(20)10-15-12(2)7-6-8-13(15)3/h6-8,14,16H,5,9-11H2,1-4H3
InChIKeyZHSDHYFSFRZZCR-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.02
Rot. Bonds5

About ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate

ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 21469631) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID21469631
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(OC)CN1C(=O)Cc1c(C)cccc1C
InChIInChI=1S/C18H25NO4/c1-5-23-18(21)16-9-14(22-4)11-19(16)17(20)10-15-12(2)7-6-8-13(15)3/h6-8,14,16H,5,9-11H2,1-4H3
InChIKeyZHSDHYFSFRZZCR-UHFFFAOYSA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate (CID 21469631) is ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate is CCOC(=O)C1CC(OC)CN1C(=O)Cc1c(C)cccc1C.
What is the InChIKey of ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is ZHSDHYFSFRZZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-23-18(21)16-9-14(22-4)11-19(16)17(20)10-15-12(2)7-6-8-13(15)3/h6-8,14,16H,5,9-11H2,1-4H3.
What are the key properties of ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate?
ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,6-dimethylphenyl)acetyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 21469631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).