1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate

C14H23F2NO4 — CID 174321735

IUPAC1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(CCC(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-14(2,3)21-13(19)17-9(6-8-11(15)16)5-7-10(17)12(18)20-4/h9-11H,5-8H2,1-4H3
InChIKeyITIQQVRNAPCSCO-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.97
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 174321735) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID174321735
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(CCC(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-14(2,3)21-13(19)17-9(6-8-11(15)16)5-7-10(17)12(18)20-4/h9-11H,5-8H2,1-4H3
InChIKeyITIQQVRNAPCSCO-UHFFFAOYSA-N
XLogP2.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
dimethyl (2S,5S)-5-propylpyrrolidine-1,2-dicarboxylate
CID 14523837
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
(2R,5R)-2-methoxycarbonyl-5-propylpyrrolidine-1-carboxylic acid
CID 150419156
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate (CID 174321735) is 1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CCC(CCC(F)F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is ITIQQVRNAPCSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-14(2,3)21-13(19)17-9(6-8-11(15)16)5-7-10(17)12(18)20-4/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 307.34 g/mol, XLogP of 2.97, 4 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 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 174321735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).