ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate

C16H21NO3 — CID 79230459

IUPACethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1CC1COc2ccccc21
InChIInChI=1S/C16H21NO3/c1-2-19-16(18)14-7-5-9-17(14)10-12-11-20-15-8-4-3-6-13(12)15/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3
InChIKeyXTLWFVITAFQKMD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.19
Rot. Bonds4

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

ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 79230459) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID79230459
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1CC1COc2ccccc21
InChIInChI=1S/C16H21NO3/c1-2-19-16(18)14-7-5-9-17(14)10-12-11-20-15-8-4-3-6-13(12)15/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3
InChIKeyXTLWFVITAFQKMD-UHFFFAOYSA-N
XLogP2.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-2-carboxylate
CID 115536905
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid
CID 107072320
ethyl 1-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]piperidine-3-carboxylate
CID 110753790
N-[[1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidin-2-yl]methyl]ethanamine
CID 79230189
ethyl 2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoate
CID 79226267
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 62028737
ethyl 4-amino-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrazole-3-carboxylate
CID 107344933
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-methylpiperidin-4-amine
CID 113284538

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate (CID 79230459) is ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1CC1COc2ccccc21.
What is the InChIKey of ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is XTLWFVITAFQKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-19-16(18)14-7-5-9-17(14)10-12-11-20-15-8-4-3-6-13(12)15/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3.
What are the key properties of ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate?
ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 79230459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).