tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate

C28H30FNO2 — CID 134498601

IUPACtert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccc(F)cc2)C1
InChIInChI=1S/C28H30FNO2/c1-27(2,3)32-26(31)30-18-25(28(4,19-30)23-14-16-24(29)17-15-23)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-17,25H,18-19H2,1-4H3/t25-,28+/m0/s1
InChIKeyMGGDOGKVOQTMLR-LBNVMWSVSA-N
MW431.55 g/mol
LogP6.78
Rot. Bonds3

About tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate (PubChem CID 134498601) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate
PubChem CID134498601
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Nametert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccc(F)cc2)C1
InChIInChI=1S/C28H30FNO2/c1-27(2,3)32-26(31)30-18-25(28(4,19-30)23-14-16-24(29)17-15-23)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-17,25H,18-19H2,1-4H3/t25-,28+/m0/s1
InChIKeyMGGDOGKVOQTMLR-LBNVMWSVSA-N
XLogP6.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

US11078186, Example 37
CID 153313934
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
(3aR, 7R,7aR)-2-t-butoxycarbonyl-4,4-diphenyl-7-fluoroperhydroisoindole
CID 54399787
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
tert-butyl 3-[(E)-2-(4-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 134385661
1-Boc-3-Phenyl-pyrrolidine
CID 11230388
Tert-butyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 46911902
Potassium ((1-(tert-butoxycarbonyl)-3-phenylpyrrolidin-3-yl)methyl)trifluoroborate
CID 165980555

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate (CID 134498601) is tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is MGGDOGKVOQTMLR-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-27(2,3)32-26(31)30-18-25(28(4,19-30)23-14-16-24(29)17-15-23)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-17,25H,18-19H2,1-4H3/t25-,28+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134498601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).