1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate

C17H30N2O4 — CID 77265324

IUPAC1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(N2CCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-5-22-15(20)14-12-13(18-9-6-7-10-18)8-11-19(14)16(21)23-17(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyYWCFSWAUAGWFIG-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.41
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate (PubChem CID 77265324) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate
PubChem CID77265324
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(N2CCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-5-22-15(20)14-12-13(18-9-6-7-10-18)8-11-19(14)16(21)23-17(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyYWCFSWAUAGWFIG-UHFFFAOYSA-N
XLogP2.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate
CID 155052789
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate
CID 67586796
1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate
CID 67586505
1-O-tert-butyl 2-O-methyl (4S)-4-pyrrolidin-1-ylpyrrolidine-1,2-dicarboxylate
CID 142867746
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
ditert-butyl (2S)-4-aminopiperidine-1,2-dicarboxylate
CID 90070662

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate (CID 77265324) is 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate is CCOC(=O)C1CC(N2CCCC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate?
The InChIKey is YWCFSWAUAGWFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-5-22-15(20)14-12-13(18-9-6-7-10-18)8-11-19(14)16(21)23-17(2,3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate has a molecular weight of 326.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 77265324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).