1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate

C20H25NO4 — CID 86874203

IUPAC1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)OCc1cc2ccccc2o1
InChIInChI=1S/C20H25NO4/c1-20(2,3)12-18(22)21-10-6-8-16(21)19(23)24-13-15-11-14-7-4-5-9-17(14)25-15/h4-5,7,9,11,16H,6,8,10,12-13H2,1-3H3
InChIKeyFBHQNEZTHWDLTC-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.90
Rot. Bonds4

About 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate

1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate (PubChem CID 86874203) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
PubChem CID86874203
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)OCc1cc2ccccc2o1
InChIInChI=1S/C20H25NO4/c1-20(2,3)12-18(22)21-10-6-8-16(21)19(23)24-13-15-11-14-7-4-5-9-17(14)25-15/h4-5,7,9,11,16H,6,8,10,12-13H2,1-3H3
InChIKeyFBHQNEZTHWDLTC-UHFFFAOYSA-N
XLogP3.90
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate (CID 86874203) is 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate is CC(C)(C)CC(=O)N1CCCC1C(=O)OCc1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is FBHQNEZTHWDLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-20(2,3)12-18(22)21-10-6-8-16(21)19(23)24-13-15-11-14-7-4-5-9-17(14)25-15/h4-5,7,9,11,16H,6,8,10,12-13H2,1-3H3.
What are the key properties of 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86874203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).