tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate

C17H24N4O2 — CID 103818698

IUPACtert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate
SMILESCc1nc2ccc(NC3CCN(C(=O)OC(C)(C)C)C3)cc2[nH]1
InChIInChI=1S/C17H24N4O2/c1-11-18-14-6-5-12(9-15(14)19-11)20-13-7-8-21(10-13)16(22)23-17(2,3)4/h5-6,9,13,20H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyPLJVONRVZNNYAX-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 103818698) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate
PubChem CID103818698
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate
SMILESCc1nc2ccc(NC3CCN(C(=O)OC(C)(C)C)C3)cc2[nH]1
InChIInChI=1S/C17H24N4O2/c1-11-18-14-6-5-12(9-15(14)19-11)20-13-7-8-21(10-13)16(22)23-17(2,3)4/h5-6,9,13,20H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyPLJVONRVZNNYAX-UHFFFAOYSA-N
XLogP3.29
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
CID 113223911
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(1H-indol-5-ylamino)azetidine-1-carboxylate
CID 63303300
tert-butyl 4-[(6-hydroxy-2-methyl-1H-benzimidazol-5-yl)oxy]piperidine-1-carboxylate
CID 22100795
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate (CID 103818698) is tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate is Cc1nc2ccc(NC3CCN(C(=O)OC(C)(C)C)C3)cc2[nH]1.
What is the InChIKey of tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is PLJVONRVZNNYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11-18-14-6-5-12(9-15(14)19-11)20-13-7-8-21(10-13)16(22)23-17(2,3)4/h5-6,9,13,20H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103818698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).