(3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate

C13H26N2O3 — CID 175464208

IUPAC(3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate
SMILESCCCC(O)(OC(=O)N1CCNCC1)C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-5-6-13(17,12(2,3)4)18-11(16)15-9-7-14-8-10-15/h14,17H,5-10H2,1-4H3
InChIKeyCQZWJGGWUFLOHW-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.56
Rot. Bonds3

About (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate

(3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate (PubChem CID 175464208) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate
PubChem CID175464208
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate
SMILESCCCC(O)(OC(=O)N1CCNCC1)C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-5-6-13(17,12(2,3)4)18-11(16)15-9-7-14-8-10-15/h14,17H,5-10H2,1-4H3
InChIKeyCQZWJGGWUFLOHW-UHFFFAOYSA-N
XLogP1.56
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
(4-hydroxy-2-methylbutan-2-yl) piperazine-1-carboxylate
CID 70917063
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
2-methyl-2-(piperazine-1-carbonyloxy)propanoic acid
CID 155064657
2,2-dimethylpropyl piperazine-1-carboxylate
CID 68583868
(1-amino-2-methylpropan-2-yl) 1,4-diazepane-1-carboxylate
CID 154966126
(2-methyl-4-piperidin-4-ylbutan-2-yl) piperazine-1-carboxylate
CID 162689657
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
2,2-dimethylhexan-3-yl piperazine-1-carboxylate
CID 175815633

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate?
The IUPAC name of (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate (CID 175464208) is (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate?
The canonical SMILES for (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate is CCCC(O)(OC(=O)N1CCNCC1)C(C)(C)C.
What is the InChIKey of (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate?
The InChIKey is CQZWJGGWUFLOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-6-13(17,12(2,3)4)18-11(16)15-9-7-14-8-10-15/h14,17H,5-10H2,1-4H3.
What are the key properties of (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate?
(3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylhexan-3-yl) piperazine-1-carboxylate is sourced from PubChem (CID 175464208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).