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

C29H29FN4O4 — CID 72946738

IUPACtert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C29H29FN4O4/c1-29(2,3)38-28(36)34-16-24(33-27-31-22-14-13-21(30)15-23(22)32-27)25(17-34)37-26(35)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15,24-25H,16-17H2,1-3H3,(H2,31,32,33)/t24-,25-/m0/s1
InChIKeyONXOLONSBJTOEF-DQEYMECFSA-N
MW516.57 g/mol
LogP5.63
Rot. Bonds5

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

tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 72946738) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID72946738
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Nametert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C29H29FN4O4/c1-29(2,3)38-28(36)34-16-24(33-27-31-22-14-13-21(30)15-23(22)32-27)25(17-34)37-26(35)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15,24-25H,16-17H2,1-3H3,(H2,31,32,33)/t24-,25-/m0/s1
InChIKeyONXOLONSBJTOEF-DQEYMECFSA-N
XLogP5.63
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.63
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-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate (CID 72946738) is tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is ONXOLONSBJTOEF-DQEYMECFSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-29(2,3)38-28(36)34-16-24(33-27-31-22-14-13-21(30)15-23(22)32-27)25(17-34)37-26(35)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15,24-25H,16-17H2,1-3H3,(H2,31,32,33)/t24-,25-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 5.63, 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-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 72946738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).