ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate

C20H27NO4 — CID 142977427

IUPACethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCC1/C=N/[C@H](C)c1ccccc1)OCCO2
InChIInChI=1S/C20H27NO4/c1-3-23-19(22)18-13-20(24-11-12-25-20)10-9-17(18)14-21-15(2)16-7-5-4-6-8-16/h4-8,14-15,17-18H,3,9-13H2,1-2H3/b21-14+/t15-,17?,18-/m1/s1
InChIKeyXSRMGDDNCQZNCV-JBQKDINBSA-N
MW345.44 g/mol
LogP3.54
Rot. Bonds5

About ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate

ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate (PubChem CID 142977427) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate
PubChem CID142977427
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCC1/C=N/[C@H](C)c1ccccc1)OCCO2
InChIInChI=1S/C20H27NO4/c1-3-23-19(22)18-13-20(24-11-12-25-20)10-9-17(18)14-21-15(2)16-7-5-4-6-8-16/h4-8,14-15,17-18H,3,9-13H2,1-2H3/b21-14+/t15-,17?,18-/m1/s1
InChIKeyXSRMGDDNCQZNCV-JBQKDINBSA-N
XLogP3.54
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-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

sodium;ethyl (7R,8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;ethyl (8R)-8-[[(1R)-1-phenylethyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylate;2-methylpropan-2-olate;oxolane
CID 160523324
ethyl (7R,8R)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14552387
ethyl (7S,8S)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 18632328
[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
CID 87300783
ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
CID 126657992
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156633883
ethyl (2R)-2-(2-methyl-1,3-dioxolan-2-yl)-2-phenylacetate
CID 86338343
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl (7R,9R)-7,9-diphenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 71613650
ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
CID 22843484

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate (CID 142977427) is ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate is CCOC(=O)[C@@H]1CC2(CCC1/C=N/[C@H](C)c1ccccc1)OCCO2.
What is the InChIKey of ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is XSRMGDDNCQZNCV-JBQKDINBSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-23-19(22)18-13-20(24-11-12-25-20)10-9-17(18)14-21-15(2)16-7-5-4-6-8-16/h4-8,14-15,17-18H,3,9-13H2,1-2H3/b21-14+/t15-,17?,18-/m1/s1.
What are the key properties of ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate?
ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 142977427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).