tert-butyl piperazine-1-carboxylate;nitroxyl

C9H19N3O3 — CID 172741064

IUPACtert-butyl piperazine-1-carboxylate;nitroxyl
SMILESCC(C)(C)OC(=O)N1CCNCC1.N=O
InChIInChI=1S/C9H18N2O2.HNO/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2/h10H,4-7H2,1-3H3;1H
InChIKeyJCKWYSQCSPLZSJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.16
Rot. Bonds

About tert-butyl piperazine-1-carboxylate;nitroxyl

tert-butyl piperazine-1-carboxylate;nitroxyl (PubChem CID 172741064) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;nitroxyl.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;nitroxyl
PubChem CID172741064
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Nametert-butyl piperazine-1-carboxylate;nitroxyl
SMILESCC(C)(C)OC(=O)N1CCNCC1.N=O
InChIInChI=1S/C9H18N2O2.HNO/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2/h10H,4-7H2,1-3H3;1H
InChIKeyJCKWYSQCSPLZSJ-UHFFFAOYSA-N
XLogP1.16
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine
CID 159944699
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde
CID 144843381
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
2-methyl-2-(piperazine-1-carbonyloxy)propanoic acid
CID 155064657

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;nitroxyl?
The IUPAC name of tert-butyl piperazine-1-carboxylate;nitroxyl (CID 172741064) is tert-butyl piperazine-1-carboxylate;nitroxyl.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;nitroxyl?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;nitroxyl is CC(C)(C)OC(=O)N1CCNCC1.N=O.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;nitroxyl?
The InChIKey is JCKWYSQCSPLZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.HNO/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2/h10H,4-7H2,1-3H3;1H.
What are the key properties of tert-butyl piperazine-1-carboxylate;nitroxyl?
tert-butyl piperazine-1-carboxylate;nitroxyl has a molecular weight of 217.27 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;nitroxyl is sourced from PubChem (CID 172741064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).