benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H26BrNO3 — CID 71145556

IUPACbenzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(O)(c1ccc(Br)cc1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H26BrNO3/c1-23(27,17-7-9-19(24)10-8-17)18-13-20-11-12-21(14-18)25(20)22(26)28-15-16-5-3-2-4-6-16/h2-10,18,20-21,27H,11-15H2,1H3
InChIKeyDQQYITORDCITAA-UHFFFAOYSA-N
MW444.37 g/mol
LogP5.24
Rot. Bonds4

About benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71145556) has the molecular formula C23H26BrNO3 and a molecular weight of 444.37 g/mol. Its IUPAC name is benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71145556
Molecular FormulaC23H26BrNO3
Molecular Weight444.37 g/mol
Exact Mass443.11
IUPAC Namebenzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(O)(c1ccc(Br)cc1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H26BrNO3/c1-23(27,17-7-9-19(24)10-8-17)18-13-20-11-12-21(14-18)25(20)22(26)28-15-16-5-3-2-4-6-16/h2-10,18,20-21,27H,11-15H2,1H3
InChIKeyDQQYITORDCITAA-UHFFFAOYSA-N
XLogP5.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 71154908
benzyl 3-(2-methylbut-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938261
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71145556) is benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(O)(c1ccc(Br)cc1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DQQYITORDCITAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO3/c1-23(27,17-7-9-19(24)10-8-17)18-13-20-11-12-21(14-18)25(20)22(26)28-15-16-5-3-2-4-6-16/h2-10,18,20-21,27H,11-15H2,1H3.
What are the key properties of benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71145556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).