methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate

C14H21NO2S — CID 54894920

IUPACmethyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCc2cccs2)CCCC(C)C1
InChIInChI=1S/C14H21NO2S/c1-11-5-3-7-14(9-11,13(16)17-2)15-10-12-6-4-8-18-12/h4,6,8,11,15H,3,5,7,9-10H2,1-2H3
InChIKeyHSSFBWBOKLPMKI-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.96
Rot. Bonds4

About methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate

methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate (PubChem CID 54894920) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
PubChem CID54894920
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCc2cccs2)CCCC(C)C1
InChIInChI=1S/C14H21NO2S/c1-11-5-3-7-14(9-11,13(16)17-2)15-10-12-6-4-8-18-12/h4,6,8,11,15H,3,5,7,9-10H2,1-2H3
InChIKeyHSSFBWBOKLPMKI-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid
CID 65085265
4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxamide
CID 65085259
3-methyl-1-(thiophen-2-ylmethylamino)cyclobutane-1-carboxamide
CID 103563331
4-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 54891183
methyl 2-(thiophen-2-ylmethylamino)-1,3-dihydroindene-2-carboxylate
CID 61001704
3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 64752302
methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54889565
1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 61002074
2,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 64755354
methyl 2,2-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate
CID 79857054
1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxamide
CID 54891229
3,3,5-trimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 54891663

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate (CID 54894920) is methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate is COC(=O)C1(NCc2cccs2)CCCC(C)C1.
What is the InChIKey of methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate?
The InChIKey is HSSFBWBOKLPMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-5-3-7-14(9-11,13(16)17-2)15-10-12-6-4-8-18-12/h4,6,8,11,15H,3,5,7,9-10H2,1-2H3.
What are the key properties of methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate?
methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate has a molecular weight of 267.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54894920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).