tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate

C14H18N2O3 — CID 110885675

IUPACtert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(CO)nc2ccccc21
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)8-16-11-7-5-4-6-10(11)15-12(16)9-17/h4-7,17H,8-9H2,1-3H3
InChIKeyYYZKOTHKLARSPY-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate

tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate (PubChem CID 110885675) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
PubChem CID110885675
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(CO)nc2ccccc21
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)8-16-11-7-5-4-6-10(11)15-12(16)9-17/h4-7,17H,8-9H2,1-3H3
InChIKeyYYZKOTHKLARSPY-UHFFFAOYSA-N
XLogP1.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 16995330
2-propoxyethyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 82161929
N-(3,3-dimethylbutyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 110899560
N-(4-tert-butylphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 4566508
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate
CID 139827245
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
CID 91275966
[1-(methoxymethyl)benzimidazol-2-yl]methanol
CID 1233949
methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995551
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
N,N-di(butan-2-yl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 16995334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate (CID 110885675) is tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(CO)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate?
The InChIKey is YYZKOTHKLARSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)8-16-11-7-5-4-6-10(11)15-12(16)9-17/h4-7,17H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate?
tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate has a molecular weight of 262.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 110885675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).