2,2-dimethylhexan-3-yl piperazine-1-carboxylate

C13H26N2O2 — CID 175815633

IUPAC2,2-dimethylhexan-3-yl piperazine-1-carboxylate
SMILESCCCC(OC(=O)N1CCNCC1)C(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-5-6-11(13(2,3)4)17-12(16)15-9-7-14-8-10-15/h11,14H,5-10H2,1-4H3
InChIKeyZMGOPYKUIIWYAN-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.24
Rot. Bonds3

About 2,2-dimethylhexan-3-yl piperazine-1-carboxylate

2,2-dimethylhexan-3-yl piperazine-1-carboxylate (PubChem CID 175815633) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2,2-dimethylhexan-3-yl piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylhexan-3-yl piperazine-1-carboxylate
PubChem CID175815633
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2,2-dimethylhexan-3-yl piperazine-1-carboxylate
SMILESCCCC(OC(=O)N1CCNCC1)C(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-5-6-11(13(2,3)4)17-12(16)15-9-7-14-8-10-15/h11,14H,5-10H2,1-4H3
InChIKeyZMGOPYKUIIWYAN-UHFFFAOYSA-N
XLogP2.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylhexan-3-yl 2-methylpiperazine-1-carboxylate
CID 175378357
2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate
CID 169260496
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
ethane;propan-2-yl piperazine-1-carboxylate
CID 142145252
hexadecan-3-yl piperazine-1-carboxylate
CID 164597049
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
(3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate
CID 175464208
2,2-dimethylpropyl piperazine-1-carboxylate
CID 68583868
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
(2S)-2-amino-1-piperazin-1-ylpentan-1-one
CID 93255588
2,2-dimethylhexan-3-yl N-methylcarbamate
CID 175749324

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexan-3-yl piperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylhexan-3-yl piperazine-1-carboxylate (CID 175815633) is 2,2-dimethylhexan-3-yl piperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylhexan-3-yl piperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylhexan-3-yl piperazine-1-carboxylate is CCCC(OC(=O)N1CCNCC1)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhexan-3-yl piperazine-1-carboxylate?
The InChIKey is ZMGOPYKUIIWYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-6-11(13(2,3)4)17-12(16)15-9-7-14-8-10-15/h11,14H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethylhexan-3-yl piperazine-1-carboxylate?
2,2-dimethylhexan-3-yl piperazine-1-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexan-3-yl piperazine-1-carboxylate is sourced from PubChem (CID 175815633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).