methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate

C16H17NO4 — CID 61219649

IUPACmethyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C16H17NO4/c1-10-5-6-13-11(8-10)9-14(21-13)15(18)17-7-3-4-12(17)16(19)20-2/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyTZIIOHRJPSNFFT-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.52
Rot. Bonds2

About methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate

methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 61219649) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID61219649
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C16H17NO4/c1-10-5-6-13-11(8-10)9-14(21-13)15(18)17-7-3-4-12(17)16(19)20-2/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyTZIIOHRJPSNFFT-UHFFFAOYSA-N
XLogP2.52
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 66261699
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 62467038
methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
CID 26401420
[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 116639875
(2R)-1-(5-bromo-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
CID 95118501
(5-amino-1-benzofuran-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 61101971
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
[2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-1-benzofuran-2-yl)methanone
CID 112531904
methyl (2S)-1-(2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 95142697
methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
CID 171388451
N-cyclopentyl-5-methyl-1-benzofuran-2-carboxamide
CID 17015654
methyl (2S)-1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylate
CID 95123862

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate (CID 61219649) is methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cc2cc(C)ccc2o1.
What is the InChIKey of methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is TZIIOHRJPSNFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-5-6-13-11(8-10)9-14(21-13)15(18)17-7-3-4-12(17)16(19)20-2/h5-6,8-9,12H,3-4,7H2,1-2H3.
What are the key properties of methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate?
methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 61219649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).