tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate

C21H34N2O3 — CID 90710499

IUPACtert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCC1=C(C=CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)CCC1
InChIInChI=1S/C21H34N2O3/c1-16-8-7-11-21(5,6)17(16)9-10-18(24)22-12-14-23(15-13-22)19(25)26-20(2,3)4/h9-10H,7-8,11-15H2,1-6H3
InChIKeyVSBPRMKBRYAERV-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 90710499) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID90710499
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Nametert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCC1=C(C=CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)CCC1
InChIInChI=1S/C21H34N2O3/c1-16-8-7-11-21(5,6)17(16)9-10-18(24)22-12-14-23(15-13-22)19(25)26-20(2,3)4/h9-10H,7-8,11-15H2,1-6H3
InChIKeyVSBPRMKBRYAERV-UHFFFAOYSA-N
XLogP4.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate
CID 138711873
(E)-1-piperazin-1-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857183
(E)-1-(4-propylpiperazin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857276
[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate
CID 66857335
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid
CID 75307497
2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 91300019
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866
tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate
CID 123315362
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate (CID 90710499) is tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate is CC1=C(C=CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)CCC1.
What is the InChIKey of tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is VSBPRMKBRYAERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-16-8-7-11-21(5,6)17(16)9-10-18(24)22-12-14-23(15-13-22)19(25)26-20(2,3)4/h9-10H,7-8,11-15H2,1-6H3.
What are the key properties of tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 90710499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).