ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate

C23H30N2O5 — CID 20587797

IUPACethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)CC1
InChIInChI=1S/C23H30N2O5/c1-2-29-20(26)17-9-7-16(8-10-17)15-24-22(28)25-13-11-23(12-14-25)19-6-4-3-5-18(19)21(27)30-23/h3-6,16-17H,2,7-15H2,1H3,(H,24,28)
InChIKeyJKNRCQGVLJGGRS-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.23
Rot. Bonds4

About ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 20587797) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID20587797
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nameethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)CC1
InChIInChI=1S/C23H30N2O5/c1-2-29-20(26)17-9-7-16(8-10-17)15-24-22(28)25-13-11-23(12-14-25)19-6-4-3-5-18(19)21(27)30-23/h3-6,16-17H,2,7-15H2,1H3,(H,24,28)
InChIKeyJKNRCQGVLJGGRS-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-(cyclohexylmethyl)-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;hydroxy(oxo)yttrium
CID 142147320
ethyl 4-[(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)methyl]cyclohexane-1-carboxylate
CID 53008760
N-benzhydryl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 73168193
ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 92711961
ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 22586941
ethyl 4-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperidine-1-carboxylate
CID 66661864
1'-(2-phenoxyacetyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618073
ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 94080915
ethyl 1-[(2-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108871379
ethyl 1-[2-(2-bromophenyl)ethylcarbamoyl]piperidine-4-carboxylate
CID 48964132
1'-[2-(4-methoxyphenoxy)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618226
ethyl 1-(thiophen-2-ylmethylcarbamoyl)piperidine-4-carboxylate
CID 47125519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate (CID 20587797) is ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)CC1.
What is the InChIKey of ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is JKNRCQGVLJGGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-2-29-20(26)17-9-7-16(8-10-17)15-24-22(28)25-13-11-23(12-14-25)19-6-4-3-5-18(19)21(27)30-23/h3-6,16-17H,2,7-15H2,1H3,(H,24,28).
What are the key properties of ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 20587797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).