[1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate

C12H21ClN2O3 — CID 174567214

IUPAC[1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CCl)CN1CCNCC1=O
InChIInChI=1S/C12H21ClN2O3/c1-12(2,3)11(17)18-9(6-13)8-15-5-4-14-7-10(15)16/h9,14H,4-8H2,1-3H3
InChIKeyHBTPCPUMQSUFTG-UHFFFAOYSA-N
MW276.76 g/mol
LogP0.61
Rot. Bonds4

About [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate

[1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate (PubChem CID 174567214) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate
PubChem CID174567214
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name[1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CCl)CN1CCNCC1=O
InChIInChI=1S/C12H21ClN2O3/c1-12(2,3)11(17)18-9(6-13)8-15-5-4-14-7-10(15)16/h9,14H,4-8H2,1-3H3
InChIKeyHBTPCPUMQSUFTG-UHFFFAOYSA-N
XLogP0.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate (CID 174567214) is [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(CCl)CN1CCNCC1=O.
What is the InChIKey of [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is HBTPCPUMQSUFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-12(2,3)11(17)18-9(6-13)8-15-5-4-14-7-10(15)16/h9,14H,4-8H2,1-3H3.
What are the key properties of [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate?
[1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 276.76 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(2-oxopiperazin-1-yl)propan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174567214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).