1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate

C38H64N6O7 — CID 162093715

IUPAC1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H]2CO2)CC1.CC(C)(C)OC(=O)N1CCN(C[C@H]2CO2)CC1.c1ccc(CN2CCN(CC3CO3)CC2)cc1
InChIInChI=1S/C14H20N2O.2C12H22N2O3/c1-2-4-13(5-3-1)10-15-6-8-16(9-7-15)11-14-12-17-14;2*1-12(2,3)17-11(15)14-6-4-13(5-7-14)8-10-9-16-10/h1-5,14H,6-12H2;2*10H,4-9H2,1-3H3/t;2*10-/m.10/s1
InChIKeyZDYPCJAHDHUJKB-SCRBEDTGSA-N
MW716.97 g/mol
LogP3.08
Rot. Bonds8

About 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate

1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 162093715) has the molecular formula C38H64N6O7 and a molecular weight of 716.97 g/mol. Its IUPAC name is 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
PubChem CID162093715
Molecular FormulaC38H64N6O7
Molecular Weight716.97 g/mol
Exact Mass716.48
IUPAC Name1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H]2CO2)CC1.CC(C)(C)OC(=O)N1CCN(C[C@H]2CO2)CC1.c1ccc(CN2CCN(CC3CO3)CC2)cc1
InChIInChI=1S/C14H20N2O.2C12H22N2O3/c1-2-4-13(5-3-1)10-15-6-8-16(9-7-15)11-14-12-17-14;2*1-12(2,3)17-11(15)14-6-4-13(5-7-14)8-10-9-16-10/h1-5,14H,6-12H2;2*10H,4-9H2,1-3H3/t;2*10-/m.10/s1
InChIKeyZDYPCJAHDHUJKB-SCRBEDTGSA-N
XLogP3.08
TPSA109.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.97
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate (CID 162093715) is 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@@H]2CO2)CC1.CC(C)(C)OC(=O)N1CCN(C[C@H]2CO2)CC1.c1ccc(CN2CCN(CC3CO3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ZDYPCJAHDHUJKB-SCRBEDTGSA-N. The full InChI is InChI=1S/C14H20N2O.2C12H22N2O3/c1-2-4-13(5-3-1)10-15-6-8-16(9-7-15)11-14-12-17-14;2*1-12(2,3)17-11(15)14-6-4-13(5-7-14)8-10-9-16-10/h1-5,14H,6-12H2;2*10H,4-9H2,1-3H3/t;2*10-/m.10/s1.
What are the key properties of 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate?
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 716.97 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 162093715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).