tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate

C11H21ClN2O2 — CID 86683704

IUPACtert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cl)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21ClN2O2/c1-8-7-14(12)9(2)6-13(8)10(15)16-11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyLGVOXOICBXYCRT-BDAKNGLRSA-N
MW248.75 g/mol
LogP2.47
Rot. Bonds

About tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 86683704) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
PubChem CID86683704
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Nametert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cl)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21ClN2O2/c1-8-7-14(12)9(2)6-13(8)10(15)16-11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyLGVOXOICBXYCRT-BDAKNGLRSA-N
XLogP2.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2S)-4-deuterio-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 172693001
tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate
CID 89173836
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
CID 59347490
ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
CID 169115223
tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
CID 146665221
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate (CID 86683704) is tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(Cl)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is LGVOXOICBXYCRT-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H21ClN2O2/c1-8-7-14(12)9(2)6-13(8)10(15)16-11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 248.75 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 86683704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).