1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate

C12H18F3NO4 — CID 34174919

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(18)16-6-7(12(13,14)15)5-8(16)9(17)19-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyBIBYRUVESDZUDY-YUMQZZPRSA-N
MW297.27 g/mol
LogP2.35
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 34174919) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID34174919
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(18)16-6-7(12(13,14)15)5-8(16)9(17)19-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyBIBYRUVESDZUDY-YUMQZZPRSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 2756017
1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 11426084
1,2-Pyrrolidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-
CID 17750454
Boc-L-Pro-Ome
CID 1277666
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 12043048
Boc-DL-Proline ethyl ester
CID 12195585
1-tert-Butyl 2-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 59436426
(2S,3S)-1-((tert-butoxy)carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 96134000
1-(1,1-Dimethylethyl) (2R,4S)-4-(trifluoromethyl)-1,2-pyrrolidinedicarboxylate
CID 10858993
(2S,4S)-1-(tert-Butoxycarbonyl)-4-(difluoromethyl)pyrrolidine-2-carboxylic acid
CID 10879981

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate (CID 34174919) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is BIBYRUVESDZUDY-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-11(2,3)20-10(18)16-6-7(12(13,14)15)5-8(16)9(17)19-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 297.27 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 34174919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).