chloromethyl 3-oxopiperazine-1-carboxylate

C6H9ClN2O3 — CID 164660429

IUPACchloromethyl 3-oxopiperazine-1-carboxylate
SMILESO=C1CN(C(=O)OCCl)CCN1
InChIInChI=1S/C6H9ClN2O3/c7-4-12-6(11)9-2-1-8-5(10)3-9/h1-4H2,(H,8,10)
InChIKeyNFYHEEIERPZROE-UHFFFAOYSA-N
MW192.60 g/mol
LogP-0.25
Rot. Bonds1

About chloromethyl 3-oxopiperazine-1-carboxylate

chloromethyl 3-oxopiperazine-1-carboxylate (PubChem CID 164660429) has the molecular formula C6H9ClN2O3 and a molecular weight of 192.60 g/mol. Its IUPAC name is chloromethyl 3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namechloromethyl 3-oxopiperazine-1-carboxylate
PubChem CID164660429
Molecular FormulaC6H9ClN2O3
Molecular Weight192.60 g/mol
Exact Mass192.03
IUPAC Namechloromethyl 3-oxopiperazine-1-carboxylate
SMILESO=C1CN(C(=O)OCCl)CCN1
InChIInChI=1S/C6H9ClN2O3/c7-4-12-6(11)9-2-1-8-5(10)3-9/h1-4H2,(H,8,10)
InChIKeyNFYHEEIERPZROE-UHFFFAOYSA-N
XLogP-0.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
[(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate
CID 142041099
4-acetylpiperazin-2-one
CID 12744517
4-prop-2-enoylpiperazin-2-one
CID 43616246
10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate
CID 102017745
(3-methoxyphenyl)methyl 3-oxopiperazine-1-carboxylate
CID 167465187
6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid
CID 100960085
2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate
CID 169260496
tert-butyl 3-oxopiperazine-1-carboxylate;pyrazine
CID 158092707
N-ethyl-3-oxopiperazine-1-carboxamide
CID 53017572
3-oxopiperazine-1-carboximidamide;hydrochloride
CID 135397176
4-(2-tert-butylsulfanylacetyl)piperazin-2-one
CID 35795928

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-oxopiperazine-1-carboxylate?
The IUPAC name of chloromethyl 3-oxopiperazine-1-carboxylate (CID 164660429) is chloromethyl 3-oxopiperazine-1-carboxylate.
What is the SMILES notation for chloromethyl 3-oxopiperazine-1-carboxylate?
The canonical SMILES for chloromethyl 3-oxopiperazine-1-carboxylate is O=C1CN(C(=O)OCCl)CCN1.
What is the InChIKey of chloromethyl 3-oxopiperazine-1-carboxylate?
The InChIKey is NFYHEEIERPZROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O3/c7-4-12-6(11)9-2-1-8-5(10)3-9/h1-4H2,(H,8,10).
What are the key properties of chloromethyl 3-oxopiperazine-1-carboxylate?
chloromethyl 3-oxopiperazine-1-carboxylate has a molecular weight of 192.60 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 164660429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).