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

C22H25N5O3 — CID 96528754

IUPACtert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C22H25N5O3/c1-22(2,3)30-20(28)18-9-6-12-26(18)21(29)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,25,29)/t18-/m1/s1
InChIKeyAULJQIXAFPWVPV-GOSISDBHSA-N
MW407.47 g/mol
LogP3.76
Rot. Bonds3

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

tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 96528754) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID96528754
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nametert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C22H25N5O3/c1-22(2,3)30-20(28)18-9-6-12-26(18)21(29)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,25,29)/t18-/m1/s1
InChIKeyAULJQIXAFPWVPV-GOSISDBHSA-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 (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 55938947
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 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate
CID 122135823
tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 75382009
methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate
CID 96534680
2-amino-N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-methylpentanamide;dihydrochloride
CID 119850830
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-methyl-5-methylsulfanylbenzamide
CID 56532118
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119850811
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 134004736
tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 71914636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate (CID 96528754) is tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1.
What is the InChIKey of tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is AULJQIXAFPWVPV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2,3)30-20(28)18-9-6-12-26(18)21(29)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,25,29)/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-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 (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 96528754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).