ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

C26H31NO5 — CID 25461159

IUPACethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1
InChIInChI=1S/C26H31NO5/c1-2-31-25(30)26(14-7-11-19-9-4-3-5-10-19)15-8-16-27(18-26)24(29)20-17-32-22-13-6-12-21(28)23(20)22/h3-5,9-10,17H,2,6-8,11-16,18H2,1H3/t26-/m0/s1
InChIKeyRVZTWNLQNVKJOA-SANMLTNESA-N
MW437.54 g/mol
LogP4.61
Rot. Bonds7

About ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate (PubChem CID 25461159) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
PubChem CID25461159
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nameethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1
InChIInChI=1S/C26H31NO5/c1-2-31-25(30)26(14-7-11-19-9-4-3-5-10-19)15-8-16-27(18-26)24(29)20-17-32-22-13-6-12-21(28)23(20)22/h3-5,9-10,17H,2,6-8,11-16,18H2,1H3/t26-/m0/s1
InChIKeyRVZTWNLQNVKJOA-SANMLTNESA-N
XLogP4.61
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl (3R)-1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25384392
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
CID 42245625
ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031
ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 42516014
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 42517147
ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-3-carboxylate
CID 45246320
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 25476752
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
CID 159021181

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate (CID 25461159) is ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1.
What is the InChIKey of ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The InChIKey is RVZTWNLQNVKJOA-SANMLTNESA-N. The full InChI is InChI=1S/C26H31NO5/c1-2-31-25(30)26(14-7-11-19-9-4-3-5-10-19)15-8-16-27(18-26)24(29)20-17-32-22-13-6-12-21(28)23(20)22/h3-5,9-10,17H,2,6-8,11-16,18H2,1H3/t26-/m0/s1.
What are the key properties of ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate is sourced from PubChem (CID 25461159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).