tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride

C11H21ClN2O4 — CID 175306279

IUPACtert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride
SMILESCC(C)(C)OC(=O)O.CC1CNCCN1C(=O)Cl
InChIInChI=1S/C6H11ClN2O.C5H10O3/c1-5-4-8-2-3-9(5)6(7)10;1-5(2,3)8-4(6)7/h5,8H,2-4H2,1H3;1-3H3,(H,6,7)
InChIKeyYVEPHCGECNQAFH-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.12
Rot. Bonds

About tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride

tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride (PubChem CID 175306279) has the molecular formula C11H21ClN2O4 and a molecular weight of 280.75 g/mol. Its IUPAC name is tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride.

Molecular Properties

Compound Nametert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride
PubChem CID175306279
Molecular FormulaC11H21ClN2O4
Molecular Weight280.75 g/mol
Exact Mass280.12
IUPAC Nametert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride
SMILESCC(C)(C)OC(=O)O.CC1CNCCN1C(=O)Cl
InChIInChI=1S/C6H11ClN2O.C5H10O3/c1-5-4-8-2-3-9(5)6(7)10;1-5(2,3)8-4(6)7/h5,8H,2-4H2,1H3;1-3H3,(H,6,7)
InChIKeyYVEPHCGECNQAFH-UHFFFAOYSA-N
XLogP2.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(1R,2R)-2-methylcyclopropyl]-(2-methylpiperazin-1-yl)methanone
CID 155385369
1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 54446440
1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 55300442
3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 103021646
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
(2S)-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 82756446
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
(2S)-2-methylpiperazine-1-carboxamide
CID 66855874
tert-butyl 2-methylpiperazine-1-carboxylate;pyridine-2-carboxylic acid
CID 174852709
2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128920292
(2S)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128923025
tert-butyl 2-methoxypiperazine-1-carboxylate
CID 101126129

Frequently Asked Questions

What is the IUPAC name of tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride?
The IUPAC name of tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride (CID 175306279) is tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride.
What is the SMILES notation for tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride?
The canonical SMILES for tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride is CC(C)(C)OC(=O)O.CC1CNCCN1C(=O)Cl.
What is the InChIKey of tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride?
The InChIKey is YVEPHCGECNQAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2O.C5H10O3/c1-5-4-8-2-3-9(5)6(7)10;1-5(2,3)8-4(6)7/h5,8H,2-4H2,1H3;1-3H3,(H,6,7).
What are the key properties of tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride?
tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride has a molecular weight of 280.75 g/mol, XLogP of 2.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hydrogen carbonate;2-methylpiperazine-1-carbonyl chloride is sourced from PubChem (CID 175306279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).