methyl 5-chloropiperazine-2-carboxylate

C6H11ClN2O2 — CID 55265097

IUPACmethyl 5-chloropiperazine-2-carboxylate
SMILESCOC(=O)C1CNC(Cl)CN1
InChIInChI=1S/C6H11ClN2O2/c1-11-6(10)4-2-9-5(7)3-8-4/h4-5,8-9H,2-3H2,1H3
InChIKeyYOPBCISNZZCMSC-UHFFFAOYSA-N
MW178.62 g/mol
LogP-0.71
Rot. Bonds1

About methyl 5-chloropiperazine-2-carboxylate

methyl 5-chloropiperazine-2-carboxylate (PubChem CID 55265097) has the molecular formula C6H11ClN2O2 and a molecular weight of 178.62 g/mol. Its IUPAC name is methyl 5-chloropiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloropiperazine-2-carboxylate
PubChem CID55265097
Molecular FormulaC6H11ClN2O2
Molecular Weight178.62 g/mol
Exact Mass178.05
IUPAC Namemethyl 5-chloropiperazine-2-carboxylate
SMILESCOC(=O)C1CNC(Cl)CN1
InChIInChI=1S/C6H11ClN2O2/c1-11-6(10)4-2-9-5(7)3-8-4/h4-5,8-9H,2-3H2,1H3
InChIKeyYOPBCISNZZCMSC-UHFFFAOYSA-N
XLogP-0.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S,5S)-5-methylpiperazine-2-carboxylate
CID 124669231
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S,4S)-4-cyclopentylpyrrolidine-2-carboxylate
CID 163224942
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl 1,4-diazepane-2-carboxylate
CID 45358161
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227
6-methoxycarbonylpiperidine-3-carboxylic acid
CID 19699657

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloropiperazine-2-carboxylate?
The IUPAC name of methyl 5-chloropiperazine-2-carboxylate (CID 55265097) is methyl 5-chloropiperazine-2-carboxylate.
What is the SMILES notation for methyl 5-chloropiperazine-2-carboxylate?
The canonical SMILES for methyl 5-chloropiperazine-2-carboxylate is COC(=O)C1CNC(Cl)CN1.
What is the InChIKey of methyl 5-chloropiperazine-2-carboxylate?
The InChIKey is YOPBCISNZZCMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2O2/c1-11-6(10)4-2-9-5(7)3-8-4/h4-5,8-9H,2-3H2,1H3.
What are the key properties of methyl 5-chloropiperazine-2-carboxylate?
methyl 5-chloropiperazine-2-carboxylate has a molecular weight of 178.62 g/mol, XLogP of -0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloropiperazine-2-carboxylate is sourced from PubChem (CID 55265097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).