1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate

C12H17ClF3NO4 — CID 165438949

IUPAC1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(F)(F)F)[C@H]1C(=O)OCCl
InChIInChI=1S/C12H17ClF3NO4/c1-11(2,3)21-10(19)17-5-4-7(12(14,15)16)8(17)9(18)20-6-13/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyXBZLIVZBALXZIS-SFYZADRCSA-N
MW331.72 g/mol
LogP2.91
Rot. Bonds2

About 1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 165438949) has the molecular formula C12H17ClF3NO4 and a molecular weight of 331.72 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID165438949
Molecular FormulaC12H17ClF3NO4
Molecular Weight331.72 g/mol
Exact Mass331.08
IUPAC Name1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(F)(F)F)[C@H]1C(=O)OCCl
InChIInChI=1S/C12H17ClF3NO4/c1-11(2,3)21-10(19)17-5-4-7(12(14,15)16)8(17)9(18)20-6-13/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyXBZLIVZBALXZIS-SFYZADRCSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 165458872
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
CID 154846623
2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 165440416
tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 82381493
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate (CID 165438949) is 1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(F)(F)F)[C@H]1C(=O)OCCl.
What is the InChIKey of 1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is XBZLIVZBALXZIS-SFYZADRCSA-N. The full InChI is InChI=1S/C12H17ClF3NO4/c1-11(2,3)21-10(19)17-5-4-7(12(14,15)16)8(17)9(18)20-6-13/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 331.72 g/mol, XLogP of 2.91, 2 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-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 165438949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).