tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C24H25N3O4 — CID 66588272

IUPACtert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccccc2O3)[nH]1
InChIInChI=1S/C24H25N3O4/c1-24(2,3)31-23(28)27-12-6-7-17(27)22-25-14-16(26-22)15-10-11-20-21(13-15)30-19-9-5-4-8-18(19)29-20/h4-5,8-11,13-14,17H,6-7,12H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyMPPNYAQFBCRHSN-KRWDZBQOSA-N
MW419.48 g/mol
LogP6.05
Rot. Bonds2

About tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 66588272) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID66588272
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nametert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccccc2O3)[nH]1
InChIInChI=1S/C24H25N3O4/c1-24(2,3)31-23(28)27-12-6-7-17(27)22-25-14-16(26-22)15-10-11-20-21(13-15)30-19-9-5-4-8-18(19)29-20/h4-5,8-11,13-14,17H,6-7,12H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyMPPNYAQFBCRHSN-KRWDZBQOSA-N
XLogP6.05
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
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
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
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 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610593
tert-butyl (2S)-2-[5-[3-formyl-4-[2-formyl-4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 87425345
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl (2S)-2-[5-(2-chloroquinolin-6-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 86670854
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 66588272) is tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccccc2O3)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is MPPNYAQFBCRHSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-24(2,3)31-23(28)27-12-6-7-17(27)22-25-14-16(26-22)15-10-11-20-21(13-15)30-19-9-5-4-8-18(19)29-20/h4-5,8-11,13-14,17H,6-7,12H2,1-3H3,(H,25,26)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66588272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).