benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate

C22H24BrNO5 — CID 122428171

IUPACbenzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate
SMILESCCOC(=O)CC1COC[C@@H](c2ccc(Br)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24BrNO5/c1-2-28-21(25)12-19-14-27-15-20(17-8-10-18(23)11-9-17)24(19)22(26)29-13-16-6-4-3-5-7-16/h3-11,19-20H,2,12-15H2,1H3/t19?,20-/m0/s1
InChIKeyPPWBASYYMBDANC-ANYOKISRSA-N
MW462.34 g/mol
LogP4.48
Rot. Bonds6

About benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate

benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate (PubChem CID 122428171) has the molecular formula C22H24BrNO5 and a molecular weight of 462.34 g/mol. Its IUPAC name is benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate
PubChem CID122428171
Molecular FormulaC22H24BrNO5
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Namebenzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate
SMILESCCOC(=O)CC1COC[C@@H](c2ccc(Br)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24BrNO5/c1-2-28-21(25)12-19-14-27-15-20(17-8-10-18(23)11-9-17)24(19)22(26)29-13-16-6-4-3-5-7-16/h3-11,19-20H,2,12-15H2,1H3/t19?,20-/m0/s1
InChIKeyPPWBASYYMBDANC-ANYOKISRSA-N
XLogP4.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937213
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936401
benzyl 9-[1-(4-bromophenyl)-1-hydroxyethyl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 71154908
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949708
benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate
CID 178002856

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate?
The IUPAC name of benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate (CID 122428171) is benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate?
The canonical SMILES for benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate is CCOC(=O)CC1COC[C@@H](c2ccc(Br)cc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate?
The InChIKey is PPWBASYYMBDANC-ANYOKISRSA-N. The full InChI is InChI=1S/C22H24BrNO5/c1-2-28-21(25)12-19-14-27-15-20(17-8-10-18(23)11-9-17)24(19)22(26)29-13-16-6-4-3-5-7-16/h3-11,19-20H,2,12-15H2,1H3/t19?,20-/m0/s1.
What are the key properties of benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate?
benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate has a molecular weight of 462.34 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate is sourced from PubChem (CID 122428171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).