methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate

C14H23F3N2O2 — CID 79633959

IUPACmethyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(N2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C14H23F3N2O2/c1-21-12(20)13(18)6-2-3-11(9-13)19-7-4-10(5-8-19)14(15,16)17/h10-11H,2-9,18H2,1H3
InChIKeyIPISGOAFRIKOGT-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.07
Rot. Bonds2

About methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate

methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 79633959) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate
PubChem CID79633959
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Namemethyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(N2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C14H23F3N2O2/c1-21-12(20)13(18)6-2-3-11(9-13)19-7-4-10(5-8-19)14(15,16)17/h10-11H,2-9,18H2,1H3
InChIKeyIPISGOAFRIKOGT-UHFFFAOYSA-N
XLogP2.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79627839
methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 79641971
methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride
CID 67170841
methyl 1-amino-3-(2-methylmorpholin-4-yl)cyclohexane-1-carboxylate
CID 79636666
[1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexyl]methanol
CID 79641042
1-amino-3-(4-methoxypiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79637066
methyl 1-amino-3-(4-ethyl-4-methylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79651204
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
ethyl 1-amino-3-(4-tert-butylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79647883
1-amino-3-[4-(methoxymethyl)piperidin-1-yl]cyclohexane-1-carboxamide
CID 79642191

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate (CID 79633959) is methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(N2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is IPISGOAFRIKOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-21-12(20)13(18)6-2-3-11(9-13)19-7-4-10(5-8-19)14(15,16)17/h10-11H,2-9,18H2,1H3.
What are the key properties of methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate?
methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 79633959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).