tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C18H28N2O6 — CID 162059899

IUPACtert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.C[C@]1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H18N2O2.C9H10O4/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h10H,4-7H2,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.0/s1
InChIKeyYZROTVDKLHYSLT-NPULLEENSA-N
MW368.43 g/mol
LogP1.87
Rot. Bonds2

About tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 162059899) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID162059899
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Nametert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.C[C@]1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H18N2O2.C9H10O4/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h10H,4-7H2,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.0/s1
InChIKeyYZROTVDKLHYSLT-NPULLEENSA-N
XLogP1.87
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine
CID 159535401
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174380776
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 174523583
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 162059899) is tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC(C)(C)OC(=O)N1CCNCC1.C[C@]1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is YZROTVDKLHYSLT-NPULLEENSA-N. The full InChI is InChI=1S/C9H18N2O2.C9H10O4/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h10H,4-7H2,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.0/s1.
What are the key properties of tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 162059899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).