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

C18H25NO2 — CID 15782972

IUPACethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-3-21-18(20)17-15-9-11-16(12-10-15)19(17)13(2)14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3/t13-,15?,16?,17+/m0/s1
InChIKeyCVRFMZZELQJHQC-YJNKEBTESA-N
MW287.40 g/mol
LogP3.55
Rot. Bonds4

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

ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 15782972) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID15782972
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-3-21-18(20)17-15-9-11-16(12-10-15)19(17)13(2)14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3/t13-,15?,16?,17+/m0/s1
InChIKeyCVRFMZZELQJHQC-YJNKEBTESA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 59903357
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
ethyl (3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 153232522
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;toluene
CID 158350812
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624703
[(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 25324057
[(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 102488734
ethyl (2S)-4-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697766
ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
CID 22843484
ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 71210393
ethyl 2-phenyl-2-(4-propan-2-ylpiperidin-1-yl)acetate
CID 106677310

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate (CID 15782972) is ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)N1[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is CVRFMZZELQJHQC-YJNKEBTESA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-21-18(20)17-15-9-11-16(12-10-15)19(17)13(2)14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3/t13-,15?,16?,17+/m0/s1.
What are the key properties of ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 15782972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).