tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate

C23H28FNO3 — CID 58580830

IUPACtert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C23H28FNO3/c1-15-10-11-17(12-19(15)24)21(26)20-13-18(16-8-6-5-7-9-16)14-25(20)22(27)28-23(2,3)4/h5-12,18,20-21,26H,13-14H2,1-4H3/t18-,20+,21?/m1/s1
InChIKeyCFYLLSDCWDVQSK-LGWYJFNUSA-N
MW385.48 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 58580830) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID58580830
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Nametert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C23H28FNO3/c1-15-10-11-17(12-19(15)24)21(26)20-13-18(16-8-6-5-7-9-16)14-25(20)22(27)28-23(2,3)4/h5-12,18,20-21,26H,13-14H2,1-4H3/t18-,20+,21?/m1/s1
InChIKeyCFYLLSDCWDVQSK-LGWYJFNUSA-N
XLogP4.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate (CID 58580830) is tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate is Cc1ccc(C(O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is CFYLLSDCWDVQSK-LGWYJFNUSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-15-10-11-17(12-19(15)24)21(26)20-13-18(16-8-6-5-7-9-16)14-25(20)22(27)28-23(2,3)4/h5-12,18,20-21,26H,13-14H2,1-4H3/t18-,20+,21?/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58580830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).