tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate

C18H22BrClN2O3 — CID 170961643

IUPACtert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2ccc3cc(Cl)cc(Br)c32)C1
InChIInChI=1S/C18H22BrClN2O3/c1-18(2,3)25-17(23)22-6-7-24-14(11-22)10-21-5-4-12-8-13(20)9-15(19)16(12)21/h4-5,8-9,14H,6-7,10-11H2,1-3H3/t14-/m1/s1
InChIKeyHXEUCWJMLMKWHU-CQSZACIVSA-N
MW429.74 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate (PubChem CID 170961643) has the molecular formula C18H22BrClN2O3 and a molecular weight of 429.74 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate
PubChem CID170961643
Molecular FormulaC18H22BrClN2O3
Molecular Weight429.74 g/mol
Exact Mass428.05
IUPAC Nametert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2ccc3cc(Cl)cc(Br)c32)C1
InChIInChI=1S/C18H22BrClN2O3/c1-18(2,3)25-17(23)22-6-7-24-14(11-22)10-21-5-4-12-8-13(20)9-15(19)16(12)21/h4-5,8-9,14H,6-7,10-11H2,1-3H3/t14-/m1/s1
InChIKeyHXEUCWJMLMKWHU-CQSZACIVSA-N
XLogP4.69
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.74
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid
CID 151136506
tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 170961274
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate
CID 170961507
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl 2-[(4-aminopyrazol-1-yl)methyl]morpholine-4-carboxylate
CID 118023184
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid
CID 174208985

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate (CID 170961643) is tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](Cn2ccc3cc(Cl)cc(Br)c32)C1.
What is the InChIKey of tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate?
The InChIKey is HXEUCWJMLMKWHU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22BrClN2O3/c1-18(2,3)25-17(23)22-6-7-24-14(11-22)10-21-5-4-12-8-13(20)9-15(19)16(12)21/h4-5,8-9,14H,6-7,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate has a molecular weight of 429.74 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 170961643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).