tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate

C29H31FN4O3 — CID 72947373

IUPACtert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C29H31FN4O3/c1-29(2,3)37-28(35)34-16-25(33-27-31-23-14-13-22(30)15-24(23)32-27)26(17-34)36-18-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-15,25-26H,16-18H2,1-3H3,(H2,31,32,33)/t25-,26-/m0/s1
InChIKeyISSOLUDHEZMZKW-UIOOFZCWSA-N
MW502.59 g/mol
LogP5.99
Rot. Bonds6

About tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 72947373) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID72947373
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Nametert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C29H31FN4O3/c1-29(2,3)37-28(35)34-16-25(33-27-31-23-14-13-22(30)15-24(23)32-27)26(17-34)36-18-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-15,25-26H,16-18H2,1-3H3,(H2,31,32,33)/t25-,26-/m0/s1
InChIKeyISSOLUDHEZMZKW-UIOOFZCWSA-N
XLogP5.99
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate (CID 72947373) is tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OCc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is ISSOLUDHEZMZKW-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-29(2,3)37-28(35)34-16-25(33-27-31-23-14-13-22(30)15-24(23)32-27)26(17-34)36-18-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-15,25-26H,16-18H2,1-3H3,(H2,31,32,33)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 72947373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).