tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate

C23H27N3O4 — CID 54759902

IUPACtert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate
SMILESCOc1ccc2cc(-c3cnc([C@@H]4CCCN4OC(=O)OC(C)(C)C)[nH]3)ccc2c1
InChIInChI=1S/C23H27N3O4/c1-23(2,3)29-22(27)30-26-11-5-6-20(26)21-24-14-19(25-21)17-8-7-16-13-18(28-4)10-9-15(16)12-17/h7-10,12-14,20H,5-6,11H2,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyJQHDGAPVUAHKKP-FQEVSTJZSA-N
MW409.49 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate

tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate (PubChem CID 54759902) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate
PubChem CID54759902
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nametert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate
SMILESCOc1ccc2cc(-c3cnc([C@@H]4CCCN4OC(=O)OC(C)(C)C)[nH]3)ccc2c1
InChIInChI=1S/C23H27N3O4/c1-23(2,3)29-22(27)30-26-11-5-6-20(26)21-24-14-19(25-21)17-8-7-16-13-18(28-4)10-9-15(16)12-17/h7-10,12-14,20H,5-6,11H2,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyJQHDGAPVUAHKKP-FQEVSTJZSA-N
XLogP5.24
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316300
tert-butyl (2S)-2-[5-(2-chloroquinolin-6-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 86670854
tert-butyl (2S)-2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 59345130
tert-butyl 2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 68588273
tert-butyl (2S)-4-methyl-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 86702648
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
tert-butyl (2S)-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
CID 58498956
tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 66981846
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610504
tert-butyl (2R)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67507030

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate?
The IUPAC name of tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate (CID 54759902) is tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate is COc1ccc2cc(-c3cnc([C@@H]4CCCN4OC(=O)OC(C)(C)C)[nH]3)ccc2c1.
What is the InChIKey of tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate?
The InChIKey is JQHDGAPVUAHKKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-23(2,3)29-22(27)30-26-11-5-6-20(26)21-24-14-19(25-21)17-8-7-16-13-18(28-4)10-9-15(16)12-17/h7-10,12-14,20H,5-6,11H2,1-4H3,(H,24,25)/t20-/m0/s1.
What are the key properties of tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate?
tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate has a molecular weight of 409.49 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S)-2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl] carbonate is sourced from PubChem (CID 54759902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).