benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate

C23H27BrN2O3 — CID 156734448

IUPACbenzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate
SMILESCN(C1CN(C(=O)OCc2ccccc2)C1)C1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C23H27BrN2O3/c1-25(23(11-13-28-14-12-23)19-7-9-20(24)10-8-19)21-15-26(16-21)22(27)29-17-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3
InChIKeyFQMDGJDZIBPHKW-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.41
Rot. Bonds5

About benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate

benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate (PubChem CID 156734448) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate
PubChem CID156734448
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Namebenzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate
SMILESCN(C1CN(C(=O)OCc2ccccc2)C1)C1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C23H27BrN2O3/c1-25(23(11-13-28-14-12-23)19-7-9-20(24)10-8-19)21-15-26(16-21)22(27)29-17-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3
InChIKeyFQMDGJDZIBPHKW-UHFFFAOYSA-N
XLogP4.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 71154908
(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458452
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
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 (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646
benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol
CID 156734518
benzyl 3-[[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]-methylamino]azetidine-1-carboxylate
CID 177329374
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate (CID 156734448) is benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate is CN(C1CN(C(=O)OCc2ccccc2)C1)C1(c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate?
The InChIKey is FQMDGJDZIBPHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-25(23(11-13-28-14-12-23)19-7-9-20(24)10-8-19)21-15-26(16-21)22(27)29-17-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3.
What are the key properties of benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate?
benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate has a molecular weight of 459.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 156734448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).