tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C22H26BrN3O2 — CID 129107884

IUPACtert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1NC=C(c2ccc3cc(Br)ccc3c2)N1
InChIInChI=1S/C22H26BrN3O2/c1-22(2,3)28-21(27)26-10-4-5-19(26)20-24-13-18(25-20)16-7-6-15-12-17(23)9-8-14(15)11-16/h6-9,11-13,19-20,24-25H,4-5,10H2,1-3H3/t19-,20?/m0/s1
InChIKeyDLGAUGMQIFJQOT-XJDOXCRVSA-N
MW444.37 g/mol
LogP4.82
Rot. Bonds2

About tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 129107884) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID129107884
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Nametert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1NC=C(c2ccc3cc(Br)ccc3c2)N1
InChIInChI=1S/C22H26BrN3O2/c1-22(2,3)28-21(27)26-10-4-5-19(26)20-24-13-18(25-20)16-7-6-15-12-17(23)9-8-14(15)11-16/h6-9,11-13,19-20,24-25H,4-5,10H2,1-3H3/t19-,20?/m0/s1
InChIKeyDLGAUGMQIFJQOT-XJDOXCRVSA-N
XLogP4.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 129107884) is tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1NC=C(c2ccc3cc(Br)ccc3c2)N1.
What is the InChIKey of tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DLGAUGMQIFJQOT-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-22(2,3)28-21(27)26-10-4-5-19(26)20-24-13-18(25-20)16-7-6-15-12-17(23)9-8-14(15)11-16/h6-9,11-13,19-20,24-25H,4-5,10H2,1-3H3/t19-,20?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129107884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).