methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate

C16H31N3O2 — CID 79627839

IUPACmethyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(N2CCN(C(C)(C)C)CC2)C1
InChIInChI=1S/C16H31N3O2/c1-15(2,3)19-10-8-18(9-11-19)13-6-5-7-16(17,12-13)14(20)21-4/h13H,5-12,17H2,1-4H3
InChIKeyLGSCYFZWJIEUKI-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.22
Rot. Bonds2

About methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate

methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate (PubChem CID 79627839) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate
PubChem CID79627839
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namemethyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(N2CCN(C(C)(C)C)CC2)C1
InChIInChI=1S/C16H31N3O2/c1-15(2,3)19-10-8-18(9-11-19)13-6-5-7-16(17,12-13)14(20)21-4/h13H,5-12,17H2,1-4H3
InChIKeyLGSCYFZWJIEUKI-UHFFFAOYSA-N
XLogP1.22
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate
CID 79633959
methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 79641971
methyl 1-amino-3-(2-methylmorpholin-4-yl)cyclohexane-1-carboxylate
CID 79636666
1-amino-3-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 79641627
methyl 1-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 81474390
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
1-amino-3-(4-methoxypiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79637066
methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate
CID 104691659
methyl 1-amino-3-(4-ethyl-4-methylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79651204
methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate
CID 79641731
1-amino-3-(4,4-dimethylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79642103

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate (CID 79627839) is methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(N2CCN(C(C)(C)C)CC2)C1.
What is the InChIKey of methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is LGSCYFZWJIEUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-15(2,3)19-10-8-18(9-11-19)13-6-5-7-16(17,12-13)14(20)21-4/h13H,5-12,17H2,1-4H3.
What are the key properties of methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate?
methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79627839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).