tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

C19H25N3O2 — CID 170985706

IUPACtert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCc1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C19H25N3O2/c1-5-7-13-9-10-14-15(12-13)21-17(20-14)16-8-6-11-22(16)18(23)24-19(2,3)4/h5,9-10,12,16H,1,6-8,11H2,2-4H3,(H,20,21)/t16-/m0/s1
InChIKeyPLECLFCBRWTRHP-INIZCTEOSA-N
MW327.43 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 170985706) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID170985706
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nametert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCc1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C19H25N3O2/c1-5-7-13-9-10-14-15(12-13)21-17(20-14)16-8-6-11-22(16)18(23)24-19(2,3)4/h5,9-10,12,16H,1,6-8,11H2,2-4H3,(H,20,21)/t16-/m0/s1
InChIKeyPLECLFCBRWTRHP-INIZCTEOSA-N
XLogP4.36
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
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-[[N-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540403
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 (2S)-2-[6-(2-chloroacetyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237071
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316320
tert-butyl 2-[6-[1-hydroxy-5-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123221925
tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 158010392
tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 144601486
tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90053601
tert-butyl (2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611198
2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66750526

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (CID 170985706) is tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is C=CCc1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is PLECLFCBRWTRHP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-5-7-13-9-10-14-15(12-13)21-17(20-14)16-8-6-11-22(16)18(23)24-19(2,3)4/h5,9-10,12,16H,1,6-8,11H2,2-4H3,(H,20,21)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170985706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).