ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate

C16H25NO3S — CID 106499131

IUPACethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNC(C)c2cccs2)CC1
InChIInChI=1S/C16H25NO3S/c1-3-20-15(18)13-6-8-16(19,9-7-13)11-17-12(2)14-5-4-10-21-14/h4-5,10,12-13,17,19H,3,6-9,11H2,1-2H3
InChIKeyKTDMVUNIYKYBBH-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.88
Rot. Bonds6

About ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 106499131) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate
PubChem CID106499131
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNC(C)c2cccs2)CC1
InChIInChI=1S/C16H25NO3S/c1-3-20-15(18)13-6-8-16(19,9-7-13)11-17-12(2)14-5-4-10-21-14/h4-5,10,12-13,17,19H,3,6-9,11H2,1-2H3
InChIKeyKTDMVUNIYKYBBH-UHFFFAOYSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-dimethyl-1-[(1-thiophen-2-ylethylamino)methyl]cyclohexan-1-ol
CID 65116662
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
ethyl 1-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]piperidine-4-carboxylate
CID 42884527
ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
CID 106499144
N-cyclopropyl-N-ethyl-2-[[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 81408188
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
CID 81408777
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate
CID 103257818
4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499600
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide
CID 81408624

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate (CID 106499131) is ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNC(C)c2cccs2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is KTDMVUNIYKYBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-20-15(18)13-6-8-16(19,9-7-13)11-17-12(2)14-5-4-10-21-14/h4-5,10,12-13,17,19H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106499131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).