tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate

C18H21F4NO4 — CID 159237527

IUPACtert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C18H21F4NO4/c1-17(2,3)27-16(26)23-9-11(24)8-14(23)15(25)7-10-4-5-12(13(19)6-10)18(20,21)22/h4-6,11,14,24H,7-9H2,1-3H3/t11-,14-/m0/s1
InChIKeyMTAIBDGJSIKFHW-FZMZJTMJSA-N
MW391.36 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 159237527) has the molecular formula C18H21F4NO4 and a molecular weight of 391.36 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID159237527
Molecular FormulaC18H21F4NO4
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC Nametert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C18H21F4NO4/c1-17(2,3)27-16(26)23-9-11(24)8-14(23)15(25)7-10-4-5-12(13(19)6-10)18(20,21)22/h4-6,11,14,24H,7-9H2,1-3H3/t11-,14-/m0/s1
InChIKeyMTAIBDGJSIKFHW-FZMZJTMJSA-N
XLogP3.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
Boc-(S)-alpha-(4-fluorobenzyl)-Pro-OH
CID 6950511
Boc-(R)-alpha-(2-fluoro-benzyl)-proline
CID 2761826
tert-butyl (3S,4S)-3-[1-(4-acetylphenyl)ethenyl]-4-hydroxypyrrolidine-1-carboxylate
CID 101848163
Methyl 4-methoxy-1-(3-(4-(trifluoromethyl)phenyl)propanoyl)pyrrolidine-2-carboxylate
CID 86264532
(R)-1-(tert-Butoxycarbonyl)-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylic acid
CID 2761903
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(2-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761967
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761969
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(4-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761972
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3,4-difluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2762023
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(2-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylic acid
CID 2762026
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylic acid
CID 2762029

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate (CID 159237527) is tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is MTAIBDGJSIKFHW-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H21F4NO4/c1-17(2,3)27-16(26)23-9-11(24)8-14(23)15(25)7-10-4-5-12(13(19)6-10)18(20,21)22/h4-6,11,14,24H,7-9H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 391.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159237527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).