tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate

C18H32N2O3 — CID 58786584

IUPACtert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C=O)C2CCCCCC2)CC1
InChIInChI=1S/C18H32N2O3/c1-18(2,3)23-17(22)20-12-10-19(11-13-20)16(14-21)15-8-6-4-5-7-9-15/h14-16H,4-13H2,1-3H3
InChIKeyQOAIPEWQXQHTIY-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate

tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate (PubChem CID 58786584) has the molecular formula C18H32N2O3 and a molecular weight of 324.46 g/mol. Its IUPAC name is tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate
PubChem CID58786584
Molecular FormulaC18H32N2O3
Molecular Weight324.46 g/mol
Exact Mass324.24
IUPAC Nametert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C=O)C2CCCCCC2)CC1
InChIInChI=1S/C18H32N2O3/c1-18(2,3)23-17(22)20-12-10-19(11-13-20)16(14-21)15-8-6-4-5-7-9-15/h14-16H,4-13H2,1-3H3
InChIKeyQOAIPEWQXQHTIY-UHFFFAOYSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate
CID 58786427
2-cyclohexyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 58786485
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 4-[1-cyclohexyl-2-(dipropylamino)ethyl]piperazine-1-carboxylate
CID 58780655
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-(2-acetamido-2-cyclohexylacetyl)piperazine-1-carboxylate
CID 145446627
tert-butyl 4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate
CID 58780616
tert-butyl 4-[1-(tert-butylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 89049248
tert-butyl 3-(1-oxopropan-2-yl)piperidine-1-carboxylate
CID 83912646
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate (CID 58786584) is tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C=O)C2CCCCCC2)CC1.
What is the InChIKey of tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate?
The InChIKey is QOAIPEWQXQHTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-18(2,3)23-17(22)20-12-10-19(11-13-20)16(14-21)15-8-6-4-5-7-9-15/h14-16H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate?
tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 58786584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).