tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone

C24H39N3O3 — CID 165136248

IUPACtert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2=CC(C)C=CC=C2)C1.CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H19NO.C10H20N2O2/c1-11-5-3-4-6-13(9-11)14-7-8-15(10-14)12(2)16;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h3-6,9,11,14H,7-8,10H2,1-2H3;5-8H2,1-4H3
InChIKeyPMTUHFVOHFSUHA-UHFFFAOYSA-N
MW417.59 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone

tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 165136248) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nametert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID165136248
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Nametert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2=CC(C)C=CC=C2)C1.CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H19NO.C10H20N2O2/c1-11-5-3-4-6-13(9-11)14-7-8-15(10-14)12(2)16;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h3-6,9,11,14H,7-8,10H2,1-2H3;5-8H2,1-4H3
InChIKeyPMTUHFVOHFSUHA-UHFFFAOYSA-N
XLogP3.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 177197713
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CID 170409764
tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate
CID 166011978
tert-butyl 4-(1-methylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 59506078
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
CID 146498263
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone (CID 165136248) is tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(C2=CC(C)C=CC=C2)C1.CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is PMTUHFVOHFSUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C10H20N2O2/c1-11-5-3-4-6-13(9-11)14-7-8-15(10-14)12(2)16;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h3-6,9,11,14H,7-8,10H2,1-2H3;5-8H2,1-4H3.
What are the key properties of tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone?
tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 417.59 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpiperazine-1-carboxylate;1-[3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 165136248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).