tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate

C19H23BrN2O3 — CID 157053352

IUPACtert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(23)22-8-9-24-12-17(22)16-10-14(11-21-16)13-4-6-15(20)7-5-13/h4-7,11,17H,8-10,12H2,1-3H3/t17-/m0/s1
InChIKeyJKBAFRHVSFHORI-KRWDZBQOSA-N
MW407.31 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate (PubChem CID 157053352) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate
PubChem CID157053352
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Nametert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(23)22-8-9-24-12-17(22)16-10-14(11-21-16)13-4-6-15(20)7-5-13/h4-7,11,17H,8-10,12H2,1-3H3/t17-/m0/s1
InChIKeyJKBAFRHVSFHORI-KRWDZBQOSA-N
XLogP4.27
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate
CID 155577015
tert-butyl (2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate
CID 155765854
tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate
CID 155765943
Tert-butyl 4-[5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate
CID 156031513
tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate
CID 157732204
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-5-fluoro-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 161844608
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58209543
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58209572
tert-butyl (3R)-3-(6-bromo-3H-indol-2-yl)morpholine-4-carboxylate
CID 58316093
tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 58490365
tert-butyl (2S,4R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 58490638
tert-butyl (1R,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498838

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate (CID 157053352) is tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate?
The InChIKey is JKBAFRHVSFHORI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(23)22-8-9-24-12-17(22)16-10-14(11-21-16)13-4-6-15(20)7-5-13/h4-7,11,17H,8-10,12H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate has a molecular weight of 407.31 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]morpholine-4-carboxylate is sourced from PubChem (CID 157053352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).