tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C22H25N5O3 — CID 55938947

IUPACtert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C22H25N5O3/c1-22(2,3)30-21(29)26-12-6-9-18(26)20(28)25-15-10-11-19(23-13-15)27-14-24-16-7-4-5-8-17(16)27/h4-5,7-8,10-11,13-14,18H,6,9,12H2,1-3H3,(H,25,28)/t18-/m0/s1
InChIKeyZQPJGCVVJQCTAE-SFHVURJKSA-N
MW407.47 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 55938947) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID55938947
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nametert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C22H25N5O3/c1-22(2,3)30-21(29)26-12-6-9-18(26)20(28)25-15-10-11-19(23-13-15)27-14-24-16-7-4-5-8-17(16)27/h4-5,7-8,10-11,13-14,18H,6,9,12H2,1-3H3,(H,25,28)/t18-/m0/s1
InChIKeyZQPJGCVVJQCTAE-SFHVURJKSA-N
XLogP3.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate
CID 96528754
tert-butyl 4-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 56532103
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 55761391
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11101307
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl 2-[(6-methoxy-3-pyridinyl)carbamoyl]azetidine-1-carboxylate
CID 162353607
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 55938947) is tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1.
What is the InChIKey of tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZQPJGCVVJQCTAE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2,3)30-21(29)26-12-6-9-18(26)20(28)25-15-10-11-19(23-13-15)27-14-24-16-7-4-5-8-17(16)27/h4-5,7-8,10-11,13-14,18H,6,9,12H2,1-3H3,(H,25,28)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 55938947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).