1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate

C11H17F2NO4 — CID 67127106

IUPAC1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CC(F)(F)CC1C(=O)OC
InChIInChI=1S/C11H17F2NO4/c1-3-4-5-18-10(16)14-7-11(12,13)6-8(14)9(15)17-2/h8H,3-7H2,1-2H3
InChIKeyANOHUVACFMPJQQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.81
Rot. Bonds4

About 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate

1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate (PubChem CID 67127106) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
PubChem CID67127106
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CC(F)(F)CC1C(=O)OC
InChIInChI=1S/C11H17F2NO4/c1-3-4-5-18-10(16)14-7-11(12,13)6-8(14)9(15)17-2/h8H,3-7H2,1-2H3
InChIKeyANOHUVACFMPJQQ-UHFFFAOYSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolidine-1,2-dicarboxylic acid 1-isobutyl ester
CID 3127493
1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
Boc-L-Pro-Ome
CID 1277666
Boc-DL-Proline ethyl ester
CID 12195585
(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
Methyl (S)-1-(ethoxycarbonyl)pyrrolidine-2-carboxylate
CID 11084871
Proline, trifluoroacetyl-isopropyl ester
CID 529799
N-(Heptafluorobutyryl)proline propyl ester
CID 622261
1-Ethyl 1,2-pyrrolidinedicarboxylate
CID 3014376
Methyl 1-acetylpyrrolidine-2-carboxylate
CID 550999
1,2-Dimethyl pyrrolidine-1,2-dicarboxylate
CID 13757329

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate (CID 67127106) is 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate is CCCCOC(=O)N1CC(F)(F)CC1C(=O)OC.
What is the InChIKey of 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is ANOHUVACFMPJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-3-4-5-18-10(16)14-7-11(12,13)6-8(14)9(15)17-2/h8H,3-7H2,1-2H3.
What are the key properties of 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate?
1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 265.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67127106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).