ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate

C15H29NO3S — CID 106499747

IUPACethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCCCCSC)CC1
InChIInChI=1S/C15H29NO3S/c1-3-19-14(17)13-6-8-15(18,9-7-13)12-16-10-4-5-11-20-2/h13,16,18H,3-12H2,1-2H3
InChIKeyHXJCUSGIYHKZFS-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.20
Rot. Bonds9

About ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 106499747) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate
PubChem CID106499747
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Nameethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCCCCSC)CC1
InChIInChI=1S/C15H29NO3S/c1-3-19-14(17)13-6-8-15(18,9-7-13)12-16-10-4-5-11-20-2/h13,16,18H,3-12H2,1-2H3
InChIKeyHXJCUSGIYHKZFS-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
CID 107853714
ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106498924
ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-hydroxy-4-[(3-methylbut-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106190532
ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499888
ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
CID 106499144
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499837
ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499854

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate (CID 106499747) is ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCCCCSC)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is HXJCUSGIYHKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-3-19-14(17)13-6-8-15(18,9-7-13)12-16-10-4-5-11-20-2/h13,16,18H,3-12H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 303.47 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106499747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).