methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate

C15H28N2O2 — CID 65085861

IUPACmethyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)CCCC(C)(C)CC1
InChIInChI=1S/C15H28N2O2/c1-14(2)5-4-6-15(8-7-14,13(18)19-3)17-11-9-16-10-12-17/h16H,4-12H2,1-3H3
InChIKeySKMCIGSKPFDWMN-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.79
Rot. Bonds2

About methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate

methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate (PubChem CID 65085861) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate
PubChem CID65085861
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Namemethyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)CCCC(C)(C)CC1
InChIInChI=1S/C15H28N2O2/c1-14(2)5-4-6-15(8-7-14,13(18)19-3)17-11-9-16-10-12-17/h16H,4-12H2,1-3H3
InChIKeySKMCIGSKPFDWMN-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999224
methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
CID 54981399
methyl 3-piperazin-1-ylthiane-3-carboxylate
CID 62872957
methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089164
methyl 4-piperazin-1-yl-1-propan-2-ylpiperidine-4-carboxylate
CID 54895312
methyl 1-piperazin-1-yl-4-propylcyclohexane-1-carboxylate
CID 54895216
methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 64625445
methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate
CID 62872953
methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976408
tert-butyl 1-(1,4-diazepan-1-yl)cyclobutane-1-carboxylate
CID 167715885
tert-butyl 1-piperazin-1-ylcyclohexane-1-carboxylate
CID 167739265
ethane;methyl 1-(4-hydroxypiperidin-1-yl)cyclopropane-1-carboxylate
CID 144936847

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate (CID 65085861) is methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate is COC(=O)C1(N2CCNCC2)CCCC(C)(C)CC1.
What is the InChIKey of methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate?
The InChIKey is SKMCIGSKPFDWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-14(2)5-4-6-15(8-7-14,13(18)19-3)17-11-9-16-10-12-17/h16H,4-12H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate?
methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 65085861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).