tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride

C19H37ClN4O6 — CID 159647083

IUPACtert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride
SMILESCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CN1CCNCC1.Cl
InChIInChI=1S/C12H22N2O4.C7H14N2O2.ClH/c1-12(2,3)18-11(16)14-7-5-13(6-8-14)9-10(15)17-4;1-11-7(10)6-9-4-2-8-3-5-9;/h5-9H2,1-4H3;8H,2-6H2,1H3;1H
InChIKeySXQUOJXKNSMMJP-UHFFFAOYSA-N
MW452.98 g/mol
LogP0.20
Rot. Bonds4

About tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride

tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride (PubChem CID 159647083) has the molecular formula C19H37ClN4O6 and a molecular weight of 452.98 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride
PubChem CID159647083
Molecular FormulaC19H37ClN4O6
Molecular Weight452.98 g/mol
Exact Mass452.24
IUPAC Nametert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride
SMILESCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CN1CCNCC1.Cl
InChIInChI=1S/C12H22N2O4.C7H14N2O2.ClH/c1-12(2,3)18-11(16)14-7-5-13(6-8-14)9-10(15)17-4;1-11-7(10)6-9-4-2-8-3-5-9;/h5-9H2,1-4H3;8H,2-6H2,1H3;1H
InChIKeySXQUOJXKNSMMJP-UHFFFAOYSA-N
XLogP0.20
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride?
The IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride (CID 159647083) is tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride?
The canonical SMILES for tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride is COC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CN1CCNCC1.Cl.
What is the InChIKey of tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride?
The InChIKey is SXQUOJXKNSMMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C7H14N2O2.ClH/c1-12(2,3)18-11(16)14-7-5-13(6-8-14)9-10(15)17-4;1-11-7(10)6-9-4-2-8-3-5-9;/h5-9H2,1-4H3;8H,2-6H2,1H3;1H.
What are the key properties of tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride?
tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride has a molecular weight of 452.98 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride is sourced from PubChem (CID 159647083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).