tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C24H48N4O5 — CID 174209758

IUPACtert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCC(O)(CC)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H30N2O3.C9H18N2O2/c1-6-15(19,7-2)12-16-8-10-17(11-9-16)13(18)20-14(3,4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h19H,6-12H2,1-5H3;10H,4-7H2,1-3H3
InChIKeyVYJOQQNSLPTDLN-UHFFFAOYSA-N
MW472.67 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 174209758) has the molecular formula C24H48N4O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID174209758
Molecular FormulaC24H48N4O5
Molecular Weight472.67 g/mol
Exact Mass472.36
IUPAC Nametert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCC(O)(CC)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H30N2O3.C9H18N2O2/c1-6-15(19,7-2)12-16-8-10-17(11-9-16)13(18)20-14(3,4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h19H,6-12H2,1-5H3;10H,4-7H2,1-3H3
InChIKeyVYJOQQNSLPTDLN-UHFFFAOYSA-N
XLogP2.92
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 174209758) is tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.CCC(O)(CC)CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is VYJOQQNSLPTDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3.C9H18N2O2/c1-6-15(19,7-2)12-16-8-10-17(11-9-16)13(18)20-14(3,4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h19H,6-12H2,1-5H3;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 174209758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).