butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate

C11H22N2O2 — CID 94984334

IUPACbutyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](C)NC[C@H]1C
InChIInChI=1S/C11H22N2O2/c1-4-5-6-15-11(14)13-8-9(2)12-7-10(13)3/h9-10,12H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyYJKORDYEZCRVHZ-VHSXEESVSA-N
MW214.31 g/mol
LogP1.61
Rot. Bonds3

About butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate

butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 94984334) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID94984334
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Namebutyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](C)NC[C@H]1C
InChIInChI=1S/C11H22N2O2/c1-4-5-6-15-11(14)13-8-9(2)12-7-10(13)3/h9-10,12H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyYJKORDYEZCRVHZ-VHSXEESVSA-N
XLogP1.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 94984333
butyl (2R)-2-methylpiperazine-1-carboxylate
CID 70918230
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
1-(2,5-dimethylpiperazin-1-yl)ethanone
CID 20691603
(2R)-2,5-dimethylpiperazine-1-carboxylic acid
CID 175405538
3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 155448457
butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016
butyl 5-methyl-1,4-diazepane-1-carboxylate
CID 82241789
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
[(2R,5R)-5-methylpiperazin-2-yl]methyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate;dihydrochloride
CID 138679070
2-methylbut-3-yn-2-yl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
CID 89229025
cyclopropyl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980051

Frequently Asked Questions

What is the IUPAC name of butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate (CID 94984334) is butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate is CCCCOC(=O)N1C[C@H](C)NC[C@H]1C.
What is the InChIKey of butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is YJKORDYEZCRVHZ-VHSXEESVSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-4-5-6-15-11(14)13-8-9(2)12-7-10(13)3/h9-10,12H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?
butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 214.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 94984334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).