tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate

C25H29FN2O2 — CID 134297943

IUPACtert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]([C@H](c1ccc(C#N)cc1)c1cccc(F)c1)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29FN2O2/c1-17(22-9-6-14-28(22)24(29)30-25(2,3)4)23(20-7-5-8-21(26)15-20)19-12-10-18(16-27)11-13-19/h5,7-8,10-13,15,17,22-23H,6,9,14H2,1-4H3/t17-,22+,23+/m0/s1
InChIKeyLTTJMLTUCOODRJ-JJEOQYAHSA-N
MW408.52 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 134297943) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate
PubChem CID134297943
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Nametert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]([C@H](c1ccc(C#N)cc1)c1cccc(F)c1)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29FN2O2/c1-17(22-9-6-14-28(22)24(29)30-25(2,3)4)23(20-7-5-8-21(26)15-20)19-12-10-18(16-27)11-13-19/h5,7-8,10-13,15,17,22-23H,6,9,14H2,1-4H3/t17-,22+,23+/m0/s1
InChIKeyLTTJMLTUCOODRJ-JJEOQYAHSA-N
XLogP5.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
Tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 118426495
Tert-butyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 46911902
tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 134849352
Tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate
CID 134853386
Tert-butyl 2-(1-fluoro-2,2-diphenylethenyl)pyrrolidine-1-carboxylate
CID 134854188
tert-butyl (2S)-2-[(1S)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 135029423
tert-butyl (2R,3R,5S)-3,5-diphenyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 135054275
tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate
CID 135055594
tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
CID 138979314

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate (CID 134297943) is tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate is C[C@H]([C@H](c1ccc(C#N)cc1)c1cccc(F)c1)[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is LTTJMLTUCOODRJ-JJEOQYAHSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-17(22-9-6-14-28(22)24(29)30-25(2,3)4)23(20-7-5-8-21(26)15-20)19-12-10-18(16-27)11-13-19/h5,7-8,10-13,15,17,22-23H,6,9,14H2,1-4H3/t17-,22+,23+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1R,2R)-1-(4-cyanophenyl)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134297943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).