ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate

C16H31NO3 — CID 106498461

IUPACethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)C(CC)CC)CC1
InChIInChI=1S/C16H31NO3/c1-5-14(6-2)17(4)12-16(19)10-8-13(9-11-16)15(18)20-7-3/h13-14,19H,5-12H2,1-4H3
InChIKeyFUYURZRAHRRIMN-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.59
Rot. Bonds7

About ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 106498461) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID106498461
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nameethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)C(CC)CC)CC1
InChIInChI=1S/C16H31NO3/c1-5-14(6-2)17(4)12-16(19)10-8-13(9-11-16)15(18)20-7-3/h13-14,19H,5-12H2,1-4H3
InChIKeyFUYURZRAHRRIMN-UHFFFAOYSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498734
4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498837
ethyl 4-hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498759
ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498688
ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498540
ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
CID 106498365
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-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate (CID 106498461) is ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN(C)C(CC)CC)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is FUYURZRAHRRIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-14(6-2)17(4)12-16(19)10-8-13(9-11-16)15(18)20-7-3/h13-14,19H,5-12H2,1-4H3.
What are the key properties of ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106498461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).