1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate

C14H24FNO4 — CID 18446446

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate
SMILESCCCC1(F)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24FNO4/c1-6-7-14(15)8-10(11(17)19-5)16(9-14)12(18)20-13(2,3)4/h10H,6-9H2,1-5H3/t10-,14?/m0/s1
InChIKeyXFGJAQZOSUMILO-XLLULAGJSA-N
MW289.35 g/mol
LogP2.68
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate (PubChem CID 18446446) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate
PubChem CID18446446
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate
SMILESCCCC1(F)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24FNO4/c1-6-7-14(15)8-10(11(17)19-5)16(9-14)12(18)20-13(2,3)4/h10H,6-9H2,1-5H3/t10-,14?/m0/s1
InChIKeyXFGJAQZOSUMILO-XLLULAGJSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
(2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 11806976
1-Tert-butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 53401926
2-[(Tert-butoxy)carbonyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 58262708
6-((Tert-butoxy)carbonyl)-6-azaspiro(3.4)octane-7-carboxylic acid
CID 136576033
rac-(2R,4R)-1-[(tert-butoxy)carbonyl]-4-(cyclobutylmethyl)pyrrolidine-2-carboxylic acid
CID 138991349
(2S,4S)-1-Tert-butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 10977773
Methyl (2S,4S)-1-Boc-4-trifluoromethylpyrrolidine-2-carboxylate
CID 34174919
rac-(2R,4R)-1-((tert-butoxy)carbonyl)-4-ethylpyrrolidine-2-carboxylic acid
CID 124564947
3-{1-[(Tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl}propanoic acid
CID 137698915
2-((Tert-butoxy)carbonyl)-2-azaspiro(4.4)nonane-1-carboxylic acid
CID 139017803
1-tert-butyl 2-methyl (2S,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 134936681

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate (CID 18446446) is 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate is CCCC1(F)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate?
The InChIKey is XFGJAQZOSUMILO-XLLULAGJSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-6-7-14(15)8-10(11(17)19-5)16(9-14)12(18)20-13(2,3)4/h10H,6-9H2,1-5H3/t10-,14?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate has a molecular weight of 289.35 g/mol, XLogP of 2.68, 3 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)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 18446446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).