1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate

C16H27F2NO4 — CID 69474247

IUPAC1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CCCC(C)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F2NO4/c1-15(2,3)23-14(21)19-10-11(7-6-8-16(4,17)18)9-12(19)13(20)22-5/h11-12H,6-10H2,1-5H3
InChIKeyBTYYMFDTKJRXMO-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.61
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 69474247) has the molecular formula C16H27F2NO4 and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate
PubChem CID69474247
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CCCC(C)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F2NO4/c1-15(2,3)23-14(21)19-10-11(7-6-8-16(4,17)18)9-12(19)13(20)22-5/h11-12H,6-10H2,1-5H3
InChIKeyBTYYMFDTKJRXMO-UHFFFAOYSA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(2R,4R)-1-[(tert-butoxy)carbonyl]-4-(cyclobutylmethyl)pyrrolidine-2-carboxylic acid
CID 138991349
Methyl (2S,4S)-1-Boc-4-trifluoromethylpyrrolidine-2-carboxylate
CID 34174919
3-{1-[(Tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl}propanoic acid
CID 137698915
1-tert-butyl 2-methyl (2S,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 134936681
1-(tert-Butyl) 2-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 134986386
1-(Tert-butyl) 2-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate
CID 171341999
1-O-tert-butyl 2-O-methyl (2S)-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 177853117
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 177853123
(2s,4r)-1-N-(t-butoxycarbonyl)-4-n-propylpyrrolidine-2-carboxylic
CID 10868945
(2s,5r)-N-boc-5-t-butylproline methyl ester
CID 10935013
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 24776738
(2s,4r)-1-N-(t-butoxycarbonyl)-4-i-butylpyrrolidine-2-carboxylic
CID 59554199

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate (CID 69474247) is 1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(CCCC(C)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is BTYYMFDTKJRXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-15(2,3)23-14(21)19-10-11(7-6-8-16(4,17)18)9-12(19)13(20)22-5/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 335.39 g/mol, XLogP of 3.61, 5 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 4-(4,4-difluoropentyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 69474247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).