methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate

C13H19NO2S — CID 134162056

IUPACmethyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate
SMILESCOC(=O)CC(NCc1cccs1)C1CCC1
InChIInChI=1S/C13H19NO2S/c1-16-13(15)8-12(10-4-2-5-10)14-9-11-6-3-7-17-11/h3,6-7,10,12,14H,2,4-5,8-9H2,1H3
InChIKeyCRANPUMYJQUCGP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.57
Rot. Bonds6

About methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate

methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate (PubChem CID 134162056) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate
PubChem CID134162056
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate
SMILESCOC(=O)CC(NCc1cccs1)C1CCC1
InChIInChI=1S/C13H19NO2S/c1-16-13(15)8-12(10-4-2-5-10)14-9-11-6-3-7-17-11/h3,6-7,10,12,14H,2,4-5,8-9H2,1H3
InChIKeyCRANPUMYJQUCGP-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 134162015
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CID 58000258
3-cyclopropyl-3-(thiophen-2-ylmethylamino)propan-1-ol
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1-cyclohexyl-N-(thiophen-2-ylmethyl)ethanamine
CID 43769306
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CID 69253507
methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
CID 115123322
ethyl 2-cyclopropyl-2-(thiophen-2-ylmethylamino)acetate
CID 61310739
2-(4-tert-butylcyclohexyl)-2-(thiophen-2-ylmethylamino)ethanol
CID 104575807
methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 79972889
methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate
CID 107448173
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CID 141263920

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate?
The IUPAC name of methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate (CID 134162056) is methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate.
What is the SMILES notation for methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate?
The canonical SMILES for methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate is COC(=O)CC(NCc1cccs1)C1CCC1.
What is the InChIKey of methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate?
The InChIKey is CRANPUMYJQUCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-16-13(15)8-12(10-4-2-5-10)14-9-11-6-3-7-17-11/h3,6-7,10,12,14H,2,4-5,8-9H2,1H3.
What are the key properties of methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate?
methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate has a molecular weight of 253.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate is sourced from PubChem (CID 134162056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).