tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine

C31H58N6O8 — CID 159756437

IUPACtert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine
SMILESC1CN(C2COC2)CCN1.CC(C)(C)OC(=O)N1CCN(C2COC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C1COC1
InChIInChI=1S/C12H22N2O3.C9H18N2O2.C7H14N2O.C3H4O2/c1-12(2,3)17-11(15)14-6-4-13(5-7-14)10-8-16-9-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-3-9(4-2-8-1)7-5-10-6-7;4-3-1-5-2-3/h10H,4-9H2,1-3H3;10H,4-7H2,1-3H3;7-8H,1-6H2;1-2H2
InChIKeyNEHZUEGDMRKCKG-UHFFFAOYSA-N
MW642.84 g/mol
LogP0.64
Rot. Bonds2

About tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine

tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine (PubChem CID 159756437) has the molecular formula C31H58N6O8 and a molecular weight of 642.84 g/mol. Its IUPAC name is tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine.

Molecular Properties

Compound Nametert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine
PubChem CID159756437
Molecular FormulaC31H58N6O8
Molecular Weight642.84 g/mol
Exact Mass642.43
IUPAC Nametert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine
SMILESC1CN(C2COC2)CCN1.CC(C)(C)OC(=O)N1CCN(C2COC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C1COC1
InChIInChI=1S/C12H22N2O3.C9H18N2O2.C7H14N2O.C3H4O2/c1-12(2,3)17-11(15)14-6-4-13(5-7-14)10-8-16-9-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-3-9(4-2-8-1)7-5-10-6-7;4-3-1-5-2-3/h10H,4-9H2,1-3H3;10H,4-7H2,1-3H3;7-8H,1-6H2;1-2H2
InChIKeyNEHZUEGDMRKCKG-UHFFFAOYSA-N
XLogP0.64
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine?
The IUPAC name of tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine (CID 159756437) is tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine.
What is the SMILES notation for tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine?
The canonical SMILES for tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine is C1CN(C2COC2)CCN1.CC(C)(C)OC(=O)N1CCN(C2COC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C1COC1.
What is the InChIKey of tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine?
The InChIKey is NEHZUEGDMRKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.C9H18N2O2.C7H14N2O.C3H4O2/c1-12(2,3)17-11(15)14-6-4-13(5-7-14)10-8-16-9-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-3-9(4-2-8-1)7-5-10-6-7;4-3-1-5-2-3/h10H,4-9H2,1-3H3;10H,4-7H2,1-3H3;7-8H,1-6H2;1-2H2.
What are the key properties of tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine?
tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine has a molecular weight of 642.84 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxetan-3-one;1-(oxetan-3-yl)piperazine is sourced from PubChem (CID 159756437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).