tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate

C17H23N3O3 — CID 71631416

IUPACtert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1nc2ccccc2[nH]1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-10-6-7-12(20)11-22-15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)
InChIKeyUPOLMPMNMSVYTH-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.34
Rot. Bonds3

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

tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 71631416) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
PubChem CID71631416
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1nc2ccccc2[nH]1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-10-6-7-12(20)11-22-15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)
InChIKeyUPOLMPMNMSVYTH-UHFFFAOYSA-N
XLogP3.34
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 97172907
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl (2R)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177765
tert-butyl (2S)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177764
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631503
tert-butyl (2S)-2-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168351
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2R)-2-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97173629
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 97245921

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate (CID 71631416) is tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is UPOLMPMNMSVYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-10-6-7-12(20)11-22-15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71631416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).