tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate

C19H23BrN2O2 — CID 59615867

IUPACtert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc(Br)cc2)=C1
InChIInChI=1S/C19H23BrN2O2/c1-19(2,3)24-18(23)22-10-4-5-17(22)16-11-14(12-21-16)13-6-8-15(20)9-7-13/h6-9,11,17H,4-5,10,12H2,1-3H3/t17-/m0/s1
InChIKeyRDINRXVCHIWLOU-KRWDZBQOSA-N
MW391.31 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 59615867) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate
PubChem CID59615867
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Nametert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc(Br)cc2)=C1
InChIInChI=1S/C19H23BrN2O2/c1-19(2,3)24-18(23)22-10-4-5-17(22)16-11-14(12-21-16)13-6-8-15(20)9-7-13/h6-9,11,17H,4-5,10,12H2,1-3H3/t17-/m0/s1
InChIKeyRDINRXVCHIWLOU-KRWDZBQOSA-N
XLogP4.69
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355
tert-butyl 2-[(Z)-2-(4-bromophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852533
(s)-Tert-butyl 2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57899258
1-Boc-2-(4-bromo-2-fluoro-phenyl)-pyrrolidine
CID 53419955
Tert-butyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419959
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 (2R)-2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 124634949
tert-butyl (2S)-2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 124634950
Tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate
CID 156742743
tert-butyl (2S,5S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 161533271

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate (CID 59615867) is tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc(Br)cc2)=C1.
What is the InChIKey of tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is RDINRXVCHIWLOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-19(2,3)24-18(23)22-10-4-5-17(22)16-11-14(12-21-16)13-6-8-15(20)9-7-13/h6-9,11,17H,4-5,10,12H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59615867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).