benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C23H26BrNO4 — CID 71154908

IUPACbenzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(O)(c1ccc(Br)cc1)C1C2COCC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C23H26BrNO4/c1-23(27,19-7-9-20(24)10-8-19)21-17-11-25(12-18(21)15-28-14-17)22(26)29-13-16-5-3-2-4-6-16/h2-10,17-18,21,27H,11-15H2,1H3
InChIKeyMLGCPEPFNAHXMV-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.19
Rot. Bonds4

About benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 71154908) has the molecular formula C23H26BrNO4 and a molecular weight of 460.37 g/mol. Its IUPAC name is benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID71154908
Molecular FormulaC23H26BrNO4
Molecular Weight460.37 g/mol
Exact Mass459.10
IUPAC Namebenzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(O)(c1ccc(Br)cc1)C1C2COCC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C23H26BrNO4/c1-23(27,19-7-9-20(24)10-8-19)21-17-11-25(12-18(21)15-28-14-17)22(26)29-13-16-5-3-2-4-6-16/h2-10,17-18,21,27H,11-15H2,1H3
InChIKeyMLGCPEPFNAHXMV-UHFFFAOYSA-N
XLogP4.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-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

benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71145556
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate
CID 122428171
benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646
benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate
CID 156734448
benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088

Frequently Asked Questions

What is the IUPAC name of benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 71154908) is benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(O)(c1ccc(Br)cc1)C1C2COCC1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is MLGCPEPFNAHXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO4/c1-23(27,19-7-9-20(24)10-8-19)21-17-11-25(12-18(21)15-28-14-17)22(26)29-13-16-5-3-2-4-6-16/h2-10,17-18,21,27H,11-15H2,1H3.
What are the key properties of benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 460.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 71154908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).