ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate

C15H23NO2S — CID 80698525

IUPACethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NCc2cccs2)CCC(C)(C)C1
InChIInChI=1S/C15H23NO2S/c1-4-18-13(17)15(8-7-14(2,3)11-15)16-10-12-6-5-9-19-12/h5-6,9,16H,4,7-8,10-11H2,1-3H3
InChIKeyJVNVLDVMVMNQSB-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.35
Rot. Bonds5

About ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate

ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate (PubChem CID 80698525) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate
PubChem CID80698525
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nameethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NCc2cccs2)CCC(C)(C)C1
InChIInChI=1S/C15H23NO2S/c1-4-18-13(17)15(8-7-14(2,3)11-15)16-10-12-6-5-9-19-12/h5-6,9,16H,4,7-8,10-11H2,1-3H3
InChIKeyJVNVLDVMVMNQSB-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxamide
CID 80705800
3,3,5-trimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 54891663
ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate
CID 80700136
3-ethoxy-1-(thiophen-2-ylmethylamino)cyclobutane-1-carboxamide
CID 106822477
ethyl 3-ethyl-4-(thiophen-2-ylmethylamino)piperidine-4-carboxylate
CID 114509125
1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxamide
CID 54891229
4-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 54891183
methyl 2-(thiophen-2-ylmethylamino)-1,3-dihydroindene-2-carboxylate
CID 61001704
4-ethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 54891571
1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 61002074
8-(thiophen-2-ylmethylamino)spiro[4.5]decane-8-carboxylic acid
CID 114818394
3-methyl-1-(thiophen-2-ylmethylamino)cyclobutane-1-carboxamide
CID 103563331

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate (CID 80698525) is ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NCc2cccs2)CCC(C)(C)C1.
What is the InChIKey of ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate?
The InChIKey is JVNVLDVMVMNQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-18-13(17)15(8-7-14(2,3)11-15)16-10-12-6-5-9-19-12/h5-6,9,16H,4,7-8,10-11H2,1-3H3.
What are the key properties of ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate?
ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate has a molecular weight of 281.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 80698525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).