4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid

C14H26N2O6 — CID 142002254

IUPAC4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid
SMILESCC(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=CO
InChIInChI=1S/C13H24N2O4.CH2O2/c1-10(2)18-11(16)14-6-8-15(9-7-14)12(17)19-13(3,4)5;2-1-3/h10H,6-9H2,1-5H3;1H,(H,2,3)
InChIKeyCLXKQPZCDWDVAN-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.78
Rot. Bonds1

About 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid

4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid (PubChem CID 142002254) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid
PubChem CID142002254
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Name4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid
SMILESCC(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=CO
InChIInChI=1S/C13H24N2O4.CH2O2/c1-10(2)18-11(16)14-6-8-15(9-7-14)12(17)19-13(3,4)5;2-1-3/h10H,6-9H2,1-5H3;1H,(H,2,3)
InChIKeyCLXKQPZCDWDVAN-UHFFFAOYSA-N
XLogP1.78
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate
CID 140663920
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133
tert-butyl 4-formyloxypiperazine-1-carboxylate
CID 22380553
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
4-[(1R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperazine-1-carboxylic acid
CID 170432681
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid?
The IUPAC name of 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid (CID 142002254) is 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid.
What is the SMILES notation for 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid?
The canonical SMILES for 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid is CC(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=CO.
What is the InChIKey of 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid?
The InChIKey is CLXKQPZCDWDVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.CH2O2/c1-10(2)18-11(16)14-6-8-15(9-7-14)12(17)19-13(3,4)5;2-1-3/h10H,6-9H2,1-5H3;1H,(H,2,3).
What are the key properties of 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid?
4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid has a molecular weight of 318.37 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid is sourced from PubChem (CID 142002254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).