tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate

C30H31FN4O4 — CID 142716140

IUPACtert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCc1ccc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC(=O)c3ccccc3-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C30H31FN4O4/c1-18-9-14-23-24(15-18)33-28(32-23)34-25-16-35(29(37)39-30(2,3)4)17-26(25)38-27(36)22-8-6-5-7-21(22)19-10-12-20(31)13-11-19/h5-15,25-26H,16-17H2,1-4H3,(H2,32,33,34)/t25-,26-/m0/s1
InChIKeyRKWOYBZKULNHAG-UIOOFZCWSA-N
MW530.60 g/mol
LogP5.93
Rot. Bonds5

About tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 142716140) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID142716140
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Nametert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCc1ccc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC(=O)c3ccccc3-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C30H31FN4O4/c1-18-9-14-23-24(15-18)33-28(32-23)34-25-16-35(29(37)39-30(2,3)4)17-26(25)38-27(36)22-8-6-5-7-21(22)19-10-12-20(31)13-11-19/h5-15,25-26H,16-17H2,1-4H3,(H2,32,33,34)/t25-,26-/m0/s1
InChIKeyRKWOYBZKULNHAG-UIOOFZCWSA-N
XLogP5.93
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate (CID 142716140) is tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate is Cc1ccc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC(=O)c3ccccc3-c3ccc(F)cc3)[nH]c2c1.
What is the InChIKey of tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is RKWOYBZKULNHAG-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-18-9-14-23-24(15-18)33-28(32-23)34-25-16-35(29(37)39-30(2,3)4)17-26(25)38-27(36)22-8-6-5-7-21(22)19-10-12-20(31)13-11-19/h5-15,25-26H,16-17H2,1-4H3,(H2,32,33,34)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[2-(4-fluorophenyl)benzoyl]oxy-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142716140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).