ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate

C23H35NO4 — CID 5113335

IUPACethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC2C(=O)OC3CC4(C)CCCC(C)=C4CC32)C1
InChIInChI=1S/C23H35NO4/c1-4-27-21(25)16-8-6-10-24(13-16)14-18-17-11-19-15(2)7-5-9-23(19,3)12-20(17)28-22(18)26/h16-18,20H,4-14H2,1-3H3
InChIKeySBBCQMGYCCNVDO-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.72
Rot. Bonds4

About ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate

ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate (PubChem CID 5113335) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate
PubChem CID5113335
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Nameethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC2C(=O)OC3CC4(C)CCCC(C)=C4CC32)C1
InChIInChI=1S/C23H35NO4/c1-4-27-21(25)16-8-6-10-24(13-16)14-18-17-11-19-15(2)7-5-9-23(19,3)12-20(17)28-22(18)26/h16-18,20H,4-14H2,1-3H3
InChIKeySBBCQMGYCCNVDO-UHFFFAOYSA-N
XLogP3.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-1-[[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidine-3-carboxylate
CID 98657359
(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
CID 52994175
ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate
CID 124836212
(3S,3aR,8aR,9aR)-3-(azepan-1-ium-1-ylmethyl)-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920890
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl 1-[[(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperidine-4-carboxylate
CID 100885956
(3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163077976
ethyl (3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-3-carboxylate
CID 113330833
ethyl (3R)-1-(oxan-4-ylmethyl)piperidine-3-carboxylate
CID 81338184
(3S,3aR,8aR,9aR)-3-[[ethyl-[(2S)-2-hydroxy-2-phenylpropyl]amino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11873740
ethyl (3R)-1-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperidine-3-carboxylate
CID 98765968
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate (CID 5113335) is ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC2C(=O)OC3CC4(C)CCCC(C)=C4CC32)C1.
What is the InChIKey of ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate?
The InChIKey is SBBCQMGYCCNVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c1-4-27-21(25)16-8-6-10-24(13-16)14-18-17-11-19-15(2)7-5-9-23(19,3)12-20(17)28-22(18)26/h16-18,20H,4-14H2,1-3H3.
What are the key properties of ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 5113335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).