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

C23H28FNO2 — CID 58581041

IUPACtert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C23H28FNO2/c1-16-10-11-17(13-21(16)24)12-20-14-19(18-8-6-5-7-9-18)15-25(20)22(26)27-23(2,3)4/h5-11,13,19-20H,12,14-15H2,1-4H3/t19-,20-/m1/s1
InChIKeyFFFYAQSPSHQYIG-WOJBJXKFSA-N
MW369.48 g/mol
LogP5.47
Rot. Bonds3

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

tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 58581041) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID58581041
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Nametert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C23H28FNO2/c1-16-10-11-17(13-21(16)24)12-20-14-19(18-8-6-5-7-9-18)15-25(20)22(26)27-23(2,3)4/h5-11,13,19-20H,12,14-15H2,1-4H3/t19-,20-/m1/s1
InChIKeyFFFYAQSPSHQYIG-WOJBJXKFSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate (CID 58581041) is tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate is Cc1ccc(C[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)methyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is FFFYAQSPSHQYIG-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-16-10-11-17(13-21(16)24)12-20-14-19(18-8-6-5-7-9-18)15-25(20)22(26)27-23(2,3)4/h5-11,13,19-20H,12,14-15H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58581041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).