1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate

C16H27F2NO4 — CID 69469846

IUPAC1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate
SMILESCCC(F)(F)CCC1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27F2NO4/c1-6-16(17,18)8-7-11-9-12(13(20)22-5)19(10-11)14(21)23-15(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyCLYCOMCJAOPPGN-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.61
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 69469846) 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-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate
PubChem CID69469846
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate
SMILESCCC(F)(F)CCC1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27F2NO4/c1-6-16(17,18)8-7-11-9-12(13(20)22-5)19(10-11)14(21)23-15(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyCLYCOMCJAOPPGN-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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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate (CID 69469846) is 1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate is CCC(F)(F)CCC1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is CLYCOMCJAOPPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-6-16(17,18)8-7-11-9-12(13(20)22-5)19(10-11)14(21)23-15(2,3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(3,3-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-(3,3-difluoropentyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 69469846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).