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

C19H23BrN2O2 — CID 58490445

IUPACtert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2cccc(Br)c2)C1
InChIInChI=1S/C19H23BrN2O2/c1-19(2,3)24-18(23)22-9-5-8-17(22)16-11-14(12-21-16)13-6-4-7-15(20)10-13/h4,6-7,10,12,17H,5,8-9,11H2,1-3H3/t17-/m0/s1
InChIKeyCLKMTOHVNMJTOC-KRWDZBQOSA-N
MW391.31 g/mol
LogP5.03
Rot. Bonds2

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

tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58490445) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58490445
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Nametert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2cccc(Br)c2)C1
InChIInChI=1S/C19H23BrN2O2/c1-19(2,3)24-18(23)22-9-5-8-17(22)16-11-14(12-21-16)13-6-4-7-15(20)10-13/h4,6-7,10,12,17H,5,8-9,11H2,1-3H3/t17-/m0/s1
InChIKeyCLKMTOHVNMJTOC-KRWDZBQOSA-N
XLogP5.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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 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
Tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate
CID 165393605
tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate
CID 166107547
tert-butyl (7E)-6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate
CID 169173972
Tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate
CID 170774797
tert-butyl (3S)-3-[(5-bromo-2-fluorophenyl)methyl]-2-cyanopyrrolidine-1-carboxylate
CID 173934586
[[6-[(3-Bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium
CID 174110709
Tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-tert-butylsulfanylimino-5-azaspiro[2.4]heptane-5-carboxylate
CID 174111936
[[(6R)-6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium
CID 175463437

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58490445) is tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CLKMTOHVNMJTOC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-19(2,3)24-18(23)22-9-5-8-17(22)16-11-14(12-21-16)13-6-4-7-15(20)10-13/h4,6-7,10,12,17H,5,8-9,11H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 5.03, 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-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58490445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).