ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate

C18H25NO4 — CID 69018663

IUPACethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@]1(O)C2CCC(O)(CC2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-3-23-16(20)18(22)15-9-11-17(21,12-10-15)19(18)13(2)14-7-5-4-6-8-14/h4-8,13,15,21-22H,3,9-12H2,1-2H3/t13-,15?,17?,18+/m0/s1
InChIKeyMQHRKMOACZMHNM-SMRZUVACSA-N
MW319.40 g/mol
LogP2.19
Rot. Bonds4

About ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate

ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 69018663) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID69018663
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@]1(O)C2CCC(O)(CC2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-3-23-16(20)18(22)15-9-11-17(21,12-10-15)19(18)13(2)14-7-5-4-6-8-14/h4-8,13,15,21-22H,3,9-12H2,1-2H3/t13-,15?,17?,18+/m0/s1
InChIKeyMQHRKMOACZMHNM-SMRZUVACSA-N
XLogP2.19
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-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 1-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 54531199
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclopropane-1-carboxylate
CID 22100570
ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 178162192
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate
CID 21260994
ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate
CID 174422513
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate
CID 102351359
dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate
CID 101492863
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624703

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate (CID 69018663) is ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate is CCOC(=O)[C@]1(O)C2CCC(O)(CC2)N1[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is MQHRKMOACZMHNM-SMRZUVACSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-23-16(20)18(22)15-9-11-17(21,12-10-15)19(18)13(2)14-7-5-4-6-8-14/h4-8,13,15,21-22H,3,9-12H2,1-2H3/t13-,15?,17?,18+/m0/s1.
What are the key properties of ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 69018663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).