ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate

C15H27NO3S — CID 79326458

IUPACethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate
SMILESCCOC(=O)C(C)(CCCCSC1COC1)NC1CC1
InChIInChI=1S/C15H27NO3S/c1-3-19-14(17)15(2,16-12-6-7-12)8-4-5-9-20-13-10-18-11-13/h12-13,16H,3-11H2,1-2H3
InChIKeyTXNALPDGNDFECS-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.36
Rot. Bonds10

About ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate

ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate (PubChem CID 79326458) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate
PubChem CID79326458
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate
SMILESCCOC(=O)C(C)(CCCCSC1COC1)NC1CC1
InChIInChI=1S/C15H27NO3S/c1-3-19-14(17)15(2,16-12-6-7-12)8-4-5-9-20-13-10-18-11-13/h12-13,16H,3-11H2,1-2H3
InChIKeyTXNALPDGNDFECS-UHFFFAOYSA-N
XLogP2.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylamino)-2-methyl-5-(oxetan-3-ylsulfanyl)pentanamide
CID 79326236
ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
CID 107755513
ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate
CID 79671932
ethyl 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoate
CID 106924832
ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate
CID 62720491
ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate
CID 62255095
ethyl 2-(cyclopropylamino)-2-methyl-5-[methyl(oxolan-3-yl)amino]pentanoate
CID 82734670
ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate
CID 82007194
6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid
CID 63115953
ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate
CID 63115258
ethyl 2-(cyclopentylamino)-2-methylpentanoate
CID 60997340
ethyl 2-(cyclopropylamino)-2-methyl-5-pentan-2-yloxypentanoate
CID 102984108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate (CID 79326458) is ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate is CCOC(=O)C(C)(CCCCSC1COC1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate?
The InChIKey is TXNALPDGNDFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-3-19-14(17)15(2,16-12-6-7-12)8-4-5-9-20-13-10-18-11-13/h12-13,16H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate?
ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate has a molecular weight of 301.45 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate is sourced from PubChem (CID 79326458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).