(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride

C8H15ClN2O — CID 131028451

IUPAC(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride
SMILESC[C@@H]1CN(C(=O)Cl)C[C@H](C)N1C
InChIInChI=1S/C8H15ClN2O/c1-6-4-11(8(9)12)5-7(2)10(6)3/h6-7H,4-5H2,1-3H3/t6-,7+
InChIKeyQEEPYQADBQELFR-KNVOCYPGSA-N
MW190.67 g/mol
LogP1.37
Rot. Bonds

About (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride

(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride (PubChem CID 131028451) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride.

Molecular Properties

Compound Name(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride
PubChem CID131028451
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride
SMILESC[C@@H]1CN(C(=O)Cl)C[C@H](C)N1C
InChIInChI=1S/C8H15ClN2O/c1-6-4-11(8(9)12)5-7(2)10(6)3/h6-7H,4-5H2,1-3H3/t6-,7+
InChIKeyQEEPYQADBQELFR-KNVOCYPGSA-N
XLogP1.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
cyclopropyl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
CID 130678865
2-hydroxy-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 103430580
2,6-dimethylmorpholine-4-carbonyl chloride
CID 19080228
1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one
CID 130702966
cis-(1S,3R)-3-(3,4,5-trimethylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114093101
(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
CID 131235815
3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536652
(3-aminocyclopentyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114536713
2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid
CID 114540635
2-(ethylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 114536651
2-methyl-2-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 114536828

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride?
The IUPAC name of (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride (CID 131028451) is (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride.
What is the SMILES notation for (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride?
The canonical SMILES for (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride is C[C@@H]1CN(C(=O)Cl)C[C@H](C)N1C.
What is the InChIKey of (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride?
The InChIKey is QEEPYQADBQELFR-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-6-4-11(8(9)12)5-7(2)10(6)3/h6-7H,4-5H2,1-3H3/t6-,7+.
What are the key properties of (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride?
(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride has a molecular weight of 190.67 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride is sourced from PubChem (CID 131028451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).