tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate

C19H23BrN2O3 — CID 161342963

IUPACtert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(24)22-11-15(23)9-17(22)16-8-13(10-21-16)12-4-6-14(20)7-5-12/h4-7,10,15,17,23H,8-9,11H2,1-3H3/t15?,17-/m0/s1
InChIKeyHECRAZJDFKELBR-LWKPJOBUSA-N
MW407.31 g/mol
LogP4.01
Rot. Bonds2

About tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 161342963) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID161342963
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Nametert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(24)22-11-15(23)9-17(22)16-8-13(10-21-16)12-4-6-14(20)7-5-12/h4-7,10,15,17,23H,8-9,11H2,1-3H3/t15?,17-/m0/s1
InChIKeyHECRAZJDFKELBR-LWKPJOBUSA-N
XLogP4.01
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 58490465
tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490570
tert-butyl (2S,5S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 161533271
Tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 170943614
tert-butyl (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 171761781
tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate
CID 157732204
tert-butyl (2R,4R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 10860795
tert-butyl (2R)-2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 11035250
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58209543
tert-butyl (3R,4S)-3-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 58315578
tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 58490365
tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490398

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 161342963) is tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is HECRAZJDFKELBR-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(24)22-11-15(23)9-17(22)16-8-13(10-21-16)12-4-6-14(20)7-5-12/h4-7,10,15,17,23H,8-9,11H2,1-3H3/t15?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 407.31 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 161342963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).