tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate

C23H27FN4O2 — CID 97174166

IUPACtert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc3ccccc3n2Cc2ccccc2F)C1
InChIInChI=1S/C23H27FN4O2/c1-23(2,3)30-22(29)25-17-12-13-27(15-17)21-26-19-10-6-7-11-20(19)28(21)14-16-8-4-5-9-18(16)24/h4-11,17H,12-15H2,1-3H3,(H,25,29)/t17-/m0/s1
InChIKeyRBHCZAJVJZSIDD-KRWDZBQOSA-N
MW410.49 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 97174166) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID97174166
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Nametert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc3ccccc3n2Cc2ccccc2F)C1
InChIInChI=1S/C23H27FN4O2/c1-23(2,3)30-22(29)25-17-12-13-27(15-17)21-26-19-10-6-7-11-20(19)28(21)14-16-8-4-5-9-18(16)24/h4-11,17H,12-15H2,1-3H3,(H,25,29)/t17-/m0/s1
InChIKeyRBHCZAJVJZSIDD-KRWDZBQOSA-N
XLogP4.33
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174156
tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174152
tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97168181
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675
ethyl 1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
CID 6620147
tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174414
tert-butyl N-[[(3S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174413
1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-N-propylpiperidine-4-carboxamide
CID 6620028
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174391
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate (CID 97174166) is tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2nc3ccccc3n2Cc2ccccc2F)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is RBHCZAJVJZSIDD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-23(2,3)30-22(29)25-17-12-13-27(15-17)21-26-19-10-6-7-11-20(19)28(21)14-16-8-4-5-9-18(16)24/h4-11,17H,12-15H2,1-3H3,(H,25,29)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 410.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 97174166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).