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

C26H33FN4O3 — CID 72947374

IUPACtert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)c1ccc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C26H33FN4O3/c1-16(2)18-8-6-17(7-9-18)15-33-23-14-31(25(32)34-26(3,4)5)13-22(23)30-24-28-20-11-10-19(27)12-21(20)29-24/h6-12,16,22-23H,13-15H2,1-5H3,(H2,28,29,30)/t22-,23-/m0/s1
InChIKeyDYHRVBSCLYVHAR-GOTSBHOMSA-N
MW468.57 g/mol
LogP5.44
Rot. Bonds6

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

tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 72947374) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID72947374
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Nametert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)c1ccc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C26H33FN4O3/c1-16(2)18-8-6-17(7-9-18)15-33-23-14-31(25(32)34-26(3,4)5)13-22(23)30-24-28-20-11-10-19(27)12-21(20)29-24/h6-12,16,22-23H,13-15H2,1-5H3,(H2,28,29,30)/t22-,23-/m0/s1
InChIKeyDYHRVBSCLYVHAR-GOTSBHOMSA-N
XLogP5.44
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]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,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate (CID 72947374) is tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate is CC(C)c1ccc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is DYHRVBSCLYVHAR-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-16(2)18-8-6-17(7-9-18)15-33-23-14-31(25(32)34-26(3,4)5)13-22(23)30-24-28-20-11-10-19(27)12-21(20)29-24/h6-12,16,22-23H,13-15H2,1-5H3,(H2,28,29,30)/t22-,23-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 5.44, 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-propan-2-ylphenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 72947374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).