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

C39H71F3N6O10 — CID 159766321

IUPACtert-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
SMILESC1CN(C2CCOCC2)CCN1.CC(C)(C)OC(=O)N1CCN(C2CCOCC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)C(F)(F)F.O=C1CCOCC1
InChIInChI=1S/C14H26N2O3.C9H18N2O2.C9H18N2O.C5H8O2.C2HF3O2/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;1-7-12-8-2-9(1)11-5-3-10-4-6-11;6-5-1-3-7-4-2-5;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;10H,4-7H2,1-3H3;9-10H,1-8H2;1-4H2;(H,6,7)
InChIKeyOWAINNPSVLLPMT-UHFFFAOYSA-N
MW841.02 g/mol
LogP3.61
Rot. Bonds2

About 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

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 (PubChem CID 159766321) has the molecular formula C39H71F3N6O10 and a molecular weight of 841.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159766321
Molecular FormulaC39H71F3N6O10
Molecular Weight841.02 g/mol
Exact Mass840.52
IUPAC Nametert-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
SMILESC1CN(C2CCOCC2)CCN1.CC(C)(C)OC(=O)N1CCN(C2CCOCC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)C(F)(F)F.O=C1CCOCC1
InChIInChI=1S/C14H26N2O3.C9H18N2O2.C9H18N2O.C5H8O2.C2HF3O2/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;1-7-12-8-2-9(1)11-5-3-10-4-6-11;6-5-1-3-7-4-2-5;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;10H,4-7H2,1-3H3;9-10H,1-8H2;1-4H2;(H,6,7)
InChIKeyOWAINNPSVLLPMT-UHFFFAOYSA-N
XLogP3.61
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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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
CID 161281114

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;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CN(C2CCOCC2)CCN1.CC(C)(C)OC(=O)N1CCN(C2CCOCC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)C(F)(F)F.O=C1CCOCC1.
What is the InChIKey of 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?
The InChIKey is OWAINNPSVLLPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3.C9H18N2O2.C9H18N2O.C5H8O2.C2HF3O2/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;1-7-12-8-2-9(1)11-5-3-10-4-6-11;6-5-1-3-7-4-2-5;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;10H,4-7H2,1-3H3;9-10H,1-8H2;1-4H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 841.02 g/mol, XLogP of 3.61, 2 rotatable bonds, 3 hydrogen bond donors, and 13 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;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159766321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).