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

C28H52N4O7 — CID 161281114

IUPACtert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one
SMILESCC(C)(C)OC(=O)N1CCN(C2CCOCC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C1CCOCC1
InChIInChI=1S/C14H26N2O3.C9H18N2O2.C5H8O2/c1-14(2,3)19-13(17)16-8-6-15(7-9-16)12-4-10-18-11-5-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-1-3-7-4-2-5/h12H,4-11H2,1-3H3;10H,4-7H2,1-3H3;1-4H2
InChIKeyVFCDQVOECSQQAN-UHFFFAOYSA-N
MW556.75 g/mol
LogP2.91
Rot. Bonds1

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

tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one (PubChem CID 161281114) has the molecular formula C28H52N4O7 and a molecular weight of 556.75 g/mol. Its IUPAC name is tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one.

Molecular Properties

Compound Nametert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one
PubChem CID161281114
Molecular FormulaC28H52N4O7
Molecular Weight556.75 g/mol
Exact Mass556.38
IUPAC Nametert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one
SMILESCC(C)(C)OC(=O)N1CCN(C2CCOCC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C1CCOCC1
InChIInChI=1S/C14H26N2O3.C9H18N2O2.C5H8O2/c1-14(2,3)19-13(17)16-8-6-15(7-9-16)12-4-10-18-11-5-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-1-3-7-4-2-5/h12H,4-11H2,1-3H3;10H,4-7H2,1-3H3;1-4H2
InChIKeyVFCDQVOECSQQAN-UHFFFAOYSA-N
XLogP2.91
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid
CID 157340315
Tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid
CID 159766321
tert-butyl N-(1-methylpiperidin-4-yl)-N-(oxan-4-yl)carbamate;1-methyl-N-(oxan-4-yl)piperidin-4-amine
CID 157826208
tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride
CID 159243982
tert-butyl N-piperidin-4-ylcarbamate;1-(oxan-4-yl)piperidin-4-amine;2,3,5,6-tetrahydropyran-5-ylium-4-one;dihydrochloride
CID 161624593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one?
The IUPAC name of tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one (CID 161281114) is tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one.
What is the SMILES notation for tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one?
The canonical SMILES for tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one is CC(C)(C)OC(=O)N1CCN(C2CCOCC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C1CCOCC1.
What is the InChIKey of tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one?
The InChIKey is VFCDQVOECSQQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3.C9H18N2O2.C5H8O2/c1-14(2,3)19-13(17)16-8-6-15(7-9-16)12-4-10-18-11-5-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-1-3-7-4-2-5/h12H,4-11H2,1-3H3;10H,4-7H2,1-3H3;1-4H2.
What are the key properties of tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one?
tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one has a molecular weight of 556.75 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one is sourced from PubChem (CID 161281114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).