tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate

C17H21ClN2O3 — CID 175576485

IUPACtert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate
SMILESC[C@H](Cl)c1nc2ccc(C(=O)OC(C)(C)C)cc2n1C1CCO1
InChIInChI=1S/C17H21ClN2O3/c1-10(18)15-19-12-6-5-11(16(21)23-17(2,3)4)9-13(12)20(15)14-7-8-22-14/h5-6,9-10,14H,7-8H2,1-4H3/t10-,14?/m0/s1
InChIKeyVZOLUADLOKFCHQ-XLLULAGJSA-N
MW336.82 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate

tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate (PubChem CID 175576485) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate
PubChem CID175576485
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Nametert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate
SMILESC[C@H](Cl)c1nc2ccc(C(=O)OC(C)(C)C)cc2n1C1CCO1
InChIInChI=1S/C17H21ClN2O3/c1-10(18)15-19-12-6-5-11(16(21)23-17(2,3)4)9-13(12)20(15)14-7-8-22-14/h5-6,9-10,14H,7-8H2,1-4H3/t10-,14?/m0/s1
InChIKeyVZOLUADLOKFCHQ-XLLULAGJSA-N
XLogP4.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate (CID 175576485) is tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate is C[C@H](Cl)c1nc2ccc(C(=O)OC(C)(C)C)cc2n1C1CCO1.
What is the InChIKey of tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate?
The InChIKey is VZOLUADLOKFCHQ-XLLULAGJSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-10(18)15-19-12-6-5-11(16(21)23-17(2,3)4)9-13(12)20(15)14-7-8-22-14/h5-6,9-10,14H,7-8H2,1-4H3/t10-,14?/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate?
tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175576485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).