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

C23H25BrN2O2 — CID 157180055

IUPACtert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3ccccc23)C1
InChIInChI=1S/C23H25BrN2O2/c1-23(2,3)28-22(27)26-12-6-9-21(26)20-13-15(14-25-20)16-10-11-19(24)18-8-5-4-7-17(16)18/h4-5,7-8,10-11,14,21H,6,9,12-13H2,1-3H3/t21-/m0/s1
InChIKeyNHJKYIZCHDMASA-NRFANRHFSA-N
MW441.37 g/mol
LogP6.19
Rot. Bonds2

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

tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157180055) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID157180055
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC Nametert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3ccccc23)C1
InChIInChI=1S/C23H25BrN2O2/c1-23(2,3)28-22(27)26-12-6-9-21(26)20-13-15(14-25-20)16-10-11-19(24)18-8-5-4-7-17(16)18/h4-5,7-8,10-11,14,21H,6,9,12-13H2,1-3H3/t21-/m0/s1
InChIKeyNHJKYIZCHDMASA-NRFANRHFSA-N
XLogP6.19
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490570
tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 157246755
tert-butyl (2S,5S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 161533271
tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157246756
tert-butyl (2S)-2-(7-bromo-6-fluoro-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976932
Tert-butyl 2-[2-(6-bromonaphthalen-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 58185538
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58209543
tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490398
tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490445
tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate
CID 58490805
tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58498851
tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 58498856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 157180055) is tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3ccccc23)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NHJKYIZCHDMASA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-23(2,3)28-22(27)26-12-6-9-21(26)20-13-15(14-25-20)16-10-11-19(24)18-8-5-4-7-17(16)18/h4-5,7-8,10-11,14,21H,6,9,12-13H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 441.37 g/mol, XLogP of 6.19, 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-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157180055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).