tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate

C17H32N2O2 — CID 58235996

IUPACtert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate
SMILESCN1CCN(C2CCC(CC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C17H32N2O2/c1-17(2,3)21-16(20)13-14-5-7-15(8-6-14)19-11-9-18(4)10-12-19/h14-15H,5-13H2,1-4H3
InChIKeyPAVHTJRNQIVJTP-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate

tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate (PubChem CID 58235996) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate
PubChem CID58235996
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Nametert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate
SMILESCN1CCN(C2CCC(CC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C17H32N2O2/c1-17(2,3)21-16(20)13-14-5-7-15(8-6-14)19-11-9-18(4)10-12-19/h14-15H,5-13H2,1-4H3
InChIKeyPAVHTJRNQIVJTP-UHFFFAOYSA-N
XLogP2.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate
CID 176906078
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 86722948
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate
CID 157377003
1-azabicyclo[2.2.0]hexane;tert-butyl carbamate;hydrochloride
CID 174531198
propan-2-yl 2-(1-methylpiperidin-4-yl)acetate
CID 83983017
ethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate
CID 58135874
prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 164579703
tert-butyl 2-[(2S)-1-methylpiperidin-2-yl]acetate
CID 134905805
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate (CID 58235996) is tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate is CN1CCN(C2CCC(CC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate?
The InChIKey is PAVHTJRNQIVJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-17(2,3)21-16(20)13-14-5-7-15(8-6-14)19-11-9-18(4)10-12-19/h14-15H,5-13H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate?
tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate has a molecular weight of 296.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate is sourced from PubChem (CID 58235996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).