tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

C22H30N2O5 — CID 55396395

IUPACtert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCOc1cccc2cc(C(C)NC(=O)C3CCCN3C(=O)OC(C)(C)C)oc12
InChIInChI=1S/C22H30N2O5/c1-6-27-17-11-7-9-15-13-18(28-19(15)17)14(2)23-20(25)16-10-8-12-24(16)21(26)29-22(3,4)5/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3,(H,23,25)
InChIKeyJIBQNFIZXBHNJK-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 55396395) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID55396395
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nametert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCOc1cccc2cc(C(C)NC(=O)C3CCCN3C(=O)OC(C)(C)C)oc12
InChIInChI=1S/C22H30N2O5/c1-6-27-17-11-7-9-15-13-18(28-19(15)17)14(2)23-20(25)16-10-8-12-24(16)21(26)29-22(3,4)5/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3,(H,23,25)
InChIKeyJIBQNFIZXBHNJK-UHFFFAOYSA-N
XLogP4.41
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55396138
tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 55330650
tert-butyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 35704649
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-propanoylpiperidine-2-carboxamide
CID 55963621
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]piperidine-4-carboxamide
CID 119273307
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015116
N-[2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 17403478
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55633786
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55396394
(3R)-1-N-[(1R)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide
CID 94039986
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 78879968
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 55396395) is tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is CCOc1cccc2cc(C(C)NC(=O)C3CCCN3C(=O)OC(C)(C)C)oc12.
What is the InChIKey of tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JIBQNFIZXBHNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-6-27-17-11-7-9-15-13-18(28-19(15)17)14(2)23-20(25)16-10-8-12-24(16)21(26)29-22(3,4)5/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 55396395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).