tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate

C18H23N3O3 — CID 118128350

IUPACtert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23N3O3/c1-11-8-15(21(10-11)17(22)24-18(2,3)4)16-19-13-7-6-12(23-5)9-14(13)20-16/h6-7,9,15H,1,8,10H2,2-5H3,(H,19,20)/t15-/m0/s1
InChIKeyGKHMTINQKJQNOK-HNNXBMFYSA-N
MW329.40 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate

tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 118128350) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate
PubChem CID118128350
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23N3O3/c1-11-8-15(21(10-11)17(22)24-18(2,3)4)16-19-13-7-6-12(23-5)9-14(13)20-16/h6-7,9,15H,1,8,10H2,2-5H3,(H,19,20)/t15-/m0/s1
InChIKeyGKHMTINQKJQNOK-HNNXBMFYSA-N
XLogP3.81
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127838
[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118128275
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone
CID 118127860
[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
CID 118127984
tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 58300266
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-1-carboximidamide
CID 175069852
6-methoxy-2-(1-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 170441623
tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237002
tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 170985706

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate (CID 118128350) is tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate is C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is GKHMTINQKJQNOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-8-15(21(10-11)17(22)24-18(2,3)4)16-19-13-7-6-12(23-5)9-14(13)20-16/h6-7,9,15H,1,8,10H2,2-5H3,(H,19,20)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 118128350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).