tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate

C16H28N2O2 — CID 139403745

IUPACtert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-5,14H,6-13H2,1-3H3
InChIKeyYOOMBPMXTZIXPU-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate

tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate (PubChem CID 139403745) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate
PubChem CID139403745
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nametert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-5,14H,6-13H2,1-3H3
InChIKeyYOOMBPMXTZIXPU-UHFFFAOYSA-N
XLogP2.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(4-hydroxycyclohex-3-en-1-yl)methyl]piperazine-1-carboxylate
CID 167242672
tert-butyl 4-[[1-(methoxymethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761030
1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 3145138
1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 3150593
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176580703
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 174199243
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 1122466
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 90816538
bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid
CID 56773553
tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate
CID 95972827
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate (CID 139403745) is tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CC=CCC2)CC1.
What is the InChIKey of tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate?
The InChIKey is YOOMBPMXTZIXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-5,14H,6-13H2,1-3H3.
What are the key properties of tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate?
tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 139403745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).