ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate

C15H28N2O4 — CID 106499144

IUPACethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(=O)NC(C)C)CC1
InChIInChI=1S/C15H28N2O4/c1-4-21-14(19)12-5-7-15(20,8-6-12)10-16-9-13(18)17-11(2)3/h11-12,16,20H,4-10H2,1-3H3,(H,17,18)
InChIKeyHFEFNWCEOPIJCP-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.58
Rot. Bonds7

About ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 106499144) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID106499144
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nameethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(=O)NC(C)C)CC1
InChIInChI=1S/C15H28N2O4/c1-4-21-14(19)12-5-7-15(20,8-6-12)10-16-9-13(18)17-11(2)3/h11-12,16,20H,4-10H2,1-3H3,(H,17,18)
InChIKeyHFEFNWCEOPIJCP-UHFFFAOYSA-N
XLogP0.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106498924
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
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-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
CID 107853714
ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499854
ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate
CID 106499747
ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate
CID 106499131
ethyl 1-[(1-hydroxycyclobutyl)methylsulfamoyl]piperidine-4-carboxylate
CID 115753944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate (CID 106499144) is ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCC(=O)NC(C)C)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is HFEFNWCEOPIJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-4-21-14(19)12-5-7-15(20,8-6-12)10-16-9-13(18)17-11(2)3/h11-12,16,20H,4-10H2,1-3H3,(H,17,18).
What are the key properties of ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106499144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).