tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate

C28H29FN2O2 — CID 171624582

IUPACtert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)[C@H](c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C28H29FN2O2/c1-28(2,3)33-27(32)31-18-24(25(29)19-31)20-14-16-23(17-15-20)30-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,24-25H,18-19H2,1-3H3/t24-,25-/m0/s1
InChIKeyXUHOMCSQNDLDQB-DQEYMECFSA-N
MW444.55 g/mol
LogP6.53
Rot. Bonds4

About tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 171624582) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID171624582
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Nametert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)[C@H](c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C28H29FN2O2/c1-28(2,3)33-27(32)31-18-24(25(29)19-31)20-14-16-23(17-15-20)30-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,24-25H,18-19H2,1-3H3/t24-,25-/m0/s1
InChIKeyXUHOMCSQNDLDQB-DQEYMECFSA-N
XLogP6.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate (CID 171624582) is tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)[C@H](c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is XUHOMCSQNDLDQB-DQEYMECFSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-28(2,3)33-27(32)31-18-24(25(29)19-31)20-14-16-23(17-15-20)30-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,24-25H,18-19H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[4-(benzhydrylideneamino)phenyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 171624582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).