ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate

C15H27NO2S — CID 79949178

IUPACethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate
SMILESCCOC(=O)C1(NC2CCCCCC2)CSC(C)C1
InChIInChI=1S/C15H27NO2S/c1-3-18-14(17)15(10-12(2)19-11-15)16-13-8-6-4-5-7-9-13/h12-13,16H,3-11H2,1-2H3
InChIKeyKAWKPDGPDXMPDW-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.13
Rot. Bonds4

About ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate

ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate (PubChem CID 79949178) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate
PubChem CID79949178
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Nameethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate
SMILESCCOC(=O)C1(NC2CCCCCC2)CSC(C)C1
InChIInChI=1S/C15H27NO2S/c1-3-18-14(17)15(10-12(2)19-11-15)16-13-8-6-4-5-7-9-13/h12-13,16H,3-11H2,1-2H3
InChIKeyKAWKPDGPDXMPDW-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methyl-3-(methylamino)thiolane-3-carboxylate
CID 79950237
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CID 62389815
ethyl 1-(cyclohexylamino)-3-ethylcyclopentane-1-carboxylate
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ethyl 4-(cyclopentylamino)oxane-4-carboxylate
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ethyl 4-tert-butyl-1-(cyclopentylamino)cyclohexane-1-carboxylate
CID 63524112
ethyl 4-(cyclohexylamino)-1-ethylazepane-4-carboxylate
CID 65075658
ethyl 1-(cyclopropylamino)-3-(2-methylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79645150
ethyl 3-(cyclopentylmethylsulfanyl)-1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 79646486
ethyl 1-(cyclopropylamino)-3-(4-methylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79645147
ethyl 1-(cyclopropylmethylamino)-3-methylcyclobutane-1-carboxylate
CID 103563541
ethyl 2-(cyclopentylamino)adamantane-2-carboxylate
CID 62772538

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate?
The IUPAC name of ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate (CID 79949178) is ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate?
The canonical SMILES for ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate is CCOC(=O)C1(NC2CCCCCC2)CSC(C)C1.
What is the InChIKey of ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate?
The InChIKey is KAWKPDGPDXMPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-3-18-14(17)15(10-12(2)19-11-15)16-13-8-6-4-5-7-9-13/h12-13,16H,3-11H2,1-2H3.
What are the key properties of ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate?
ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate has a molecular weight of 285.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate is sourced from PubChem (CID 79949178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).