1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate

C11H18FNO4 — CID 86685754

IUPAC1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18FNO4/c1-10(2,3)17-9(15)13-6-5-11(12,7-13)8(14)16-4/h5-7H2,1-4H3/t11-/m1/s1
InChIKeyWJXDMHSZPKIZKP-LLVKDONJSA-N
MW247.27 g/mol
LogP1.51
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate (PubChem CID 86685754) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
PubChem CID86685754
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18FNO4/c1-10(2,3)17-9(15)13-6-5-11(12,7-13)8(14)16-4/h5-7H2,1-4H3/t11-/m1/s1
InChIKeyWJXDMHSZPKIZKP-LLVKDONJSA-N
XLogP1.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 84815102
6-O-tert-butyl 2-O-methyl 2-fluoro-6-azaspiro[3.5]nonane-2,6-dicarboxylate
CID 177329745
3-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 167720791
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
5-O-tert-butyl 2-O-methyl 2-amino-5-azaspiro[2.4]heptane-2,5-dicarboxylate
CID 84712725
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463
(3R,5S)-5-fluoro-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66595887
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate (CID 86685754) is 1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate is COC(=O)[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate?
The InChIKey is WJXDMHSZPKIZKP-LLVKDONJSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-10(2,3)17-9(15)13-6-5-11(12,7-13)8(14)16-4/h5-7H2,1-4H3/t11-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate has a molecular weight of 247.27 g/mol, XLogP of 1.51, 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 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 86685754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).