tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate

C12H22ClN3O3 — CID 53273915

IUPACtert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate
SMILESCC(Cl)C(=O)NN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22ClN3O3/c1-9(13)10(17)14-16-7-5-15(6-8-16)11(18)19-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,17)
InChIKeyPXYHVZZTPRDILZ-UHFFFAOYSA-N
MW291.78 g/mol
LogP1.20
Rot. Bonds2

About tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate

tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate (PubChem CID 53273915) has the molecular formula C12H22ClN3O3 and a molecular weight of 291.78 g/mol. Its IUPAC name is tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate
PubChem CID53273915
Molecular FormulaC12H22ClN3O3
Molecular Weight291.78 g/mol
Exact Mass291.13
IUPAC Nametert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate
SMILESCC(Cl)C(=O)NN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22ClN3O3/c1-9(13)10(17)14-16-7-5-15(6-8-16)11(18)19-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,17)
InChIKeyPXYHVZZTPRDILZ-UHFFFAOYSA-N
XLogP1.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-methylbutanoylamino)piperazine-1-carboxylate
CID 126578162
tert-butyl 4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]piperazine-1-carboxylate
CID 141271601
tert-butyl 4-(1-hydrazinyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 71823809
tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
tert-butyl 4-(1-methoxy-3-methyl-1-oxobutan-2-yl)piperazine-1-carboxylate
CID 102205627
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133
tert-butyl 4-(methylideneamino)piperazine-1-carboxylate
CID 155157798
tert-butyl 4-chlorosulfonylpiperazine-1-carboxylate
CID 22914649
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl azetidine-1-carboxylate iodide
CID 86693715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate (CID 53273915) is tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate is CC(Cl)C(=O)NN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate?
The InChIKey is PXYHVZZTPRDILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O3/c1-9(13)10(17)14-16-7-5-15(6-8-16)11(18)19-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,17).
What are the key properties of tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate?
tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate has a molecular weight of 291.78 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloropropanoylamino)piperazine-1-carboxylate is sourced from PubChem (CID 53273915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).