tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate

C26H33FN2O3 — CID 165140110

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C26H33FN2O3/c1-17(2)18-11-13-20(14-12-18)23(19-9-7-6-8-10-19)28-24(30)22-15-21(27)16-29(22)25(31)32-26(3,4)5/h6-14,17,21-23H,15-16H2,1-5H3,(H,28,30)/t21-,22+,23+/m1/s1
InChIKeyMIJKHNRHSGBQJZ-VJBWXMMDSA-N
MW440.56 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 165140110) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID165140110
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C26H33FN2O3/c1-17(2)18-11-13-20(14-12-18)23(19-9-7-6-8-10-19)28-24(30)22-15-21(27)16-29(22)25(31)32-26(3,4)5/h6-14,17,21-23H,15-16H2,1-5H3,(H,28,30)/t21-,22+,23+/m1/s1
InChIKeyMIJKHNRHSGBQJZ-VJBWXMMDSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate (CID 165140110) is tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MIJKHNRHSGBQJZ-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-17(2)18-11-13-20(14-12-18)23(19-9-7-6-8-10-19)28-24(30)22-15-21(27)16-29(22)25(31)32-26(3,4)5/h6-14,17,21-23H,15-16H2,1-5H3,(H,28,30)/t21-,22+,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 440.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165140110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).