tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C18H25N3O3 — CID 97171142

IUPACtert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cn2c(CO)nc3ccccc32)C1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-9-8-13(10-20)11-21-15-7-5-4-6-14(15)19-16(21)12-22/h4-7,13,22H,8-12H2,1-3H3/t13-/m1/s1
InChIKeyDUNLGNYBVVJSJO-CYBMUJFWSA-N
MW331.42 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97171142) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID97171142
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cn2c(CO)nc3ccccc32)C1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-9-8-13(10-20)11-21-15-7-5-4-6-14(15)19-16(21)12-22/h4-7,13,22H,8-12H2,1-3H3/t13-/m1/s1
InChIKeyDUNLGNYBVVJSJO-CYBMUJFWSA-N
XLogP2.79
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 97171142) is tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Cn2c(CO)nc3ccccc32)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DUNLGNYBVVJSJO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-9-8-13(10-20)11-21-15-7-5-4-6-14(15)19-16(21)12-22/h4-7,13,22H,8-12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).