ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate

C13H23NO3 — CID 106498924

IUPACethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
SMILESC=CCNCC1(O)CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H23NO3/c1-3-9-14-10-13(16)7-5-11(6-8-13)12(15)17-4-2/h3,11,14,16H,1,4-10H2,2H3
InChIKeyOZKVMKXTXBDLTQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.25
Rot. Bonds6

About ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 106498924) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
PubChem CID106498924
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
SMILESC=CCNCC1(O)CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H23NO3/c1-3-9-14-10-13(16)7-5-11(6-8-13)12(15)17-4-2/h3,11,14,16H,1,4-10H2,2H3
InChIKeyOZKVMKXTXBDLTQ-UHFFFAOYSA-N
XLogP1.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-4-[(3-methylbut-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106190532
ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
CID 107853714
ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate
CID 106499747
ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499888
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
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-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
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-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate (CID 106498924) is ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate is C=CCNCC1(O)CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is OZKVMKXTXBDLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-9-14-10-13(16)7-5-11(6-8-13)12(15)17-4-2/h3,11,14,16H,1,4-10H2,2H3.
What are the key properties of ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106498924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).