methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate

C17H27NO2S — CID 107448173

IUPACmethyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC1CCCC(C(C)C)C1)c1cccs1
InChIInChI=1S/C17H27NO2S/c1-12(2)13-6-4-7-14(10-13)18-15(11-17(19)20-3)16-8-5-9-21-16/h5,8-9,12-15,18H,4,6-7,10-11H2,1-3H3
InChIKeyIBEDBDCORLJUFS-UHFFFAOYSA-N
MW309.47 g/mol
LogP4.16
Rot. Bonds6

About methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate

methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 107448173) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID107448173
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Namemethyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC1CCCC(C(C)C)C1)c1cccs1
InChIInChI=1S/C17H27NO2S/c1-12(2)13-6-4-7-14(10-13)18-15(11-17(19)20-3)16-8-5-9-21-16/h5,8-9,12-15,18H,4,6-7,10-11H2,1-3H3
InChIKeyIBEDBDCORLJUFS-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate
CID 79730826
3-propan-2-yl-N-(1-thiophen-2-ylethyl)cyclohexan-1-amine
CID 107447910
methyl 3-(1-cyclopropylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 113489791
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate
CID 95733855
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-[(3-aminocyclopentanecarbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66009978
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43725033
methyl 3-[(1-methylpiperidin-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 62657315

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate (CID 107448173) is methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC1CCCC(C(C)C)C1)c1cccs1.
What is the InChIKey of methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is IBEDBDCORLJUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-12(2)13-6-4-7-14(10-13)18-15(11-17(19)20-3)16-8-5-9-21-16/h5,8-9,12-15,18H,4,6-7,10-11H2,1-3H3.
What are the key properties of methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate?
methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 309.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 107448173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).