tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate

C18H34N2O4S — CID 71131651

IUPACtert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate
SMILESCC(C)CC1(N2CCN(C(=O)OC(C)(C)C)CC2)CCS(=O)(=O)CC1
InChIInChI=1S/C18H34N2O4S/c1-15(2)14-18(6-12-25(22,23)13-7-18)20-10-8-19(9-11-20)16(21)24-17(3,4)5/h15H,6-14H2,1-5H3
InChIKeyGLNPENVXEKNMMH-UHFFFAOYSA-N
MW374.55 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate (PubChem CID 71131651) has the molecular formula C18H34N2O4S and a molecular weight of 374.55 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate
PubChem CID71131651
Molecular FormulaC18H34N2O4S
Molecular Weight374.55 g/mol
Exact Mass374.22
IUPAC Nametert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate
SMILESCC(C)CC1(N2CCN(C(=O)OC(C)(C)C)CC2)CCS(=O)(=O)CC1
InChIInChI=1S/C18H34N2O4S/c1-15(2)14-18(6-12-25(22,23)13-7-18)20-10-8-19(9-11-20)16(21)24-17(3,4)5/h15H,6-14H2,1-5H3
InChIKeyGLNPENVXEKNMMH-UHFFFAOYSA-N
XLogP2.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-hydroxy-4-[[methyl(2-methylpropyl)amino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate (CID 71131651) is tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate is CC(C)CC1(N2CCN(C(=O)OC(C)(C)C)CC2)CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate?
The InChIKey is GLNPENVXEKNMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O4S/c1-15(2)14-18(6-12-25(22,23)13-7-18)20-10-8-19(9-11-20)16(21)24-17(3,4)5/h15H,6-14H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate has a molecular weight of 374.55 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-methylpropyl)-1,1-dioxothian-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71131651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).