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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Related Compounds

ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 126771835
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 67761065
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
1-benzofuran-2-ylmethyl 2-ethylbutanoate
CID 86918284
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 31144574
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277

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).