tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate

C16H24N2O5 — CID 53371120

IUPACtert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate
SMILESCc1cc(=O)c(O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C16H24N2O5/c1-11-9-12(19)14(20)13(22-11)10-17-5-7-18(8-6-17)15(21)23-16(2,3)4/h9,20H,5-8,10H2,1-4H3
InChIKeyQFUTYLDCNXRZSG-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.71
Rot. Bonds2

About tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 53371120) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate
PubChem CID53371120
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Nametert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate
SMILESCc1cc(=O)c(O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C16H24N2O5/c1-11-9-12(19)14(20)13(22-11)10-17-5-7-18(8-6-17)15(21)23-16(2,3)4/h9,20H,5-8,10H2,1-4H3
InChIKeyQFUTYLDCNXRZSG-UHFFFAOYSA-N
XLogP1.71
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate (CID 53371120) is tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate is Cc1cc(=O)c(O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)o1.
What is the InChIKey of tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is QFUTYLDCNXRZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-11-9-12(19)14(20)13(22-11)10-17-5-7-18(8-6-17)15(21)23-16(2,3)4/h9,20H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 53371120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).