tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate

C16H27N3O2 — CID 175829305

IUPACtert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2=CC=CC(N)C2)CC1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,14H,7-12,17H2,1-3H3
InChIKeyHSBNEMPAOUTIGF-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.75
Rot. Bonds2

About tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 175829305) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate
PubChem CID175829305
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2=CC=CC(N)C2)CC1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,14H,7-12,17H2,1-3H3
InChIKeyHSBNEMPAOUTIGF-UHFFFAOYSA-N
XLogP1.75
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 75526866
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate (CID 175829305) is tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2=CC=CC(N)C2)CC1.
What is the InChIKey of tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is HSBNEMPAOUTIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,14H,7-12,17H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-aminocyclohexa-1,3-dien-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 175829305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).