ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate

C16H21NO3 — CID 134162421

IUPACethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C)CC1c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO3/c1-3-19-16(18)14-10-17(2)9-13(14)11-4-5-15-12(8-11)6-7-20-15/h4-5,8,13-14H,3,6-7,9-10H2,1-2H3
InChIKeyKWQAHDUUQWQACT-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.83
Rot. Bonds3

About ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate

ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 134162421) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate
PubChem CID134162421
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C)CC1c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO3/c1-3-19-16(18)14-10-17(2)9-13(14)11-4-5-15-12(8-11)6-7-20-15/h4-5,8,13-14H,3,6-7,9-10H2,1-2H3
InChIKeyKWQAHDUUQWQACT-UHFFFAOYSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 43810297
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropan-1-amine
CID 43810363
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-methyloxirane-2-carboxylate
CID 116862271
ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 134162418
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate
CID 94041930
2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid
CID 104545126
(3R,4R)-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-3-amine
CID 129493232
ethyl (3R)-3-(4-fluorophenyl)-1-methylpiperidine-4-carboxylate
CID 171400750
ethyl 4-(2-methoxyphenyl)-1-methylpyrrolidine-3-carboxylate
CID 134162395
ethyl 2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 54458812
diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 86291835

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate (CID 134162421) is ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate is CCOC(=O)C1CN(C)CC1c1ccc2c(c1)CCO2.
What is the InChIKey of ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is KWQAHDUUQWQACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-19-16(18)14-10-17(2)9-13(14)11-4-5-15-12(8-11)6-7-20-15/h4-5,8,13-14H,3,6-7,9-10H2,1-2H3.
What are the key properties of ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate?
ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 134162421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).