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

C12H19F2NO4 — CID 134986386

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-12(2,3)19-11(17)15-6-7(9(13)14)5-8(15)10(16)18-4/h7-9H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyKYNGQSUNGBXIPS-JGVFFNPUSA-N
MW279.28 g/mol
LogP2.05
Rot. Bonds2

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

1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 134986386) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID134986386
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-12(2,3)19-11(17)15-6-7(9(13)14)5-8(15)10(16)18-4/h7-9H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyKYNGQSUNGBXIPS-JGVFFNPUSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate (CID 134986386) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](C(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is KYNGQSUNGBXIPS-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-12(2,3)19-11(17)15-6-7(9(13)14)5-8(15)10(16)18-4/h7-9H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 279.28 g/mol, XLogP of 2.05, 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-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134986386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).