ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate

C23H34N2O3 — CID 122397231

IUPACethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate
SMILESCCCN1C(=O)N(C2CCCCCCC2)[C@H](C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C23H34N2O3/c1-3-17-24-20(18-13-9-8-10-14-18)21(22(26)28-4-2)25(23(24)27)19-15-11-6-5-7-12-16-19/h8-10,13-14,19-21H,3-7,11-12,15-17H2,1-2H3/t20-,21+/m1/s1
InChIKeyHSWQQNGMALQGSF-RTWAWAEBSA-N
MW386.54 g/mol
LogP4.92
Rot. Bonds6

About ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate

ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate (PubChem CID 122397231) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate
PubChem CID122397231
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Nameethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate
SMILESCCCN1C(=O)N(C2CCCCCCC2)[C@H](C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C23H34N2O3/c1-3-17-24-20(18-13-9-8-10-14-18)21(22(26)28-4-2)25(23(24)27)19-15-11-6-5-7-12-16-19/h8-10,13-14,19-21H,3-7,11-12,15-17H2,1-2H3/t20-,21+/m1/s1
InChIKeyHSWQQNGMALQGSF-RTWAWAEBSA-N
XLogP4.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate
CID 7832466
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858574
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016159
benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate
CID 101492962
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate (CID 122397231) is ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate is CCCN1C(=O)N(C2CCCCCCC2)[C@H](C(=O)OCC)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate?
The InChIKey is HSWQQNGMALQGSF-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-3-17-24-20(18-13-9-8-10-14-18)21(22(26)28-4-2)25(23(24)27)19-15-11-6-5-7-12-16-19/h8-10,13-14,19-21H,3-7,11-12,15-17H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate?
ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate is sourced from PubChem (CID 122397231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).