tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate

C16H21N3O3 — CID 71629736

IUPACtert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-8-11(10-19)21-14-17-12-6-4-5-7-13(12)18-14/h4-7,11H,8-10H2,1-3H3,(H,17,18)
InChIKeyWODUVCITKWAMHI-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate

tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate (PubChem CID 71629736) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
PubChem CID71629736
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-8-11(10-19)21-14-17-12-6-4-5-7-13(12)18-14/h4-7,11H,8-10H2,1-3H3,(H,17,18)
InChIKeyWODUVCITKWAMHI-UHFFFAOYSA-N
XLogP2.95
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
tert-butyl (3R)-3-(3-methoxyquinoxalin-2-yl)oxypiperidine-1-carboxylate
CID 71648506
tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39966598
tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417508
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate
CID 71629538
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 136597035
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate (CID 71629736) is tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2nc3ccccc3[nH]2)C1.
What is the InChIKey of tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is WODUVCITKWAMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-8-11(10-19)21-14-17-12-6-4-5-7-13(12)18-14/h4-7,11H,8-10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).