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

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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).