methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate

C16H27NO4 — CID 20701083

IUPACmethyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C16H27NO4/c1-20-16(19)14(11-13-5-3-2-4-6-13)12-15(18)17-7-9-21-10-8-17/h13-14H,2-12H2,1H3
InChIKeyNPSOAJXPBBLCET-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate

methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate (PubChem CID 20701083) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate
PubChem CID20701083
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Namemethyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C16H27NO4/c1-20-16(19)14(11-13-5-3-2-4-6-13)12-15(18)17-7-9-21-10-8-17/h13-14H,2-12H2,1H3
InChIKeyNPSOAJXPBBLCET-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Morpholine, 4-((2-oxo-1-oxaspiro(4.5)dec-4-yl)carbonyl)-
CID 2836717
Ethyl 2-cyclohexyl-3-(4-morpholinyl)-3-oxopropanoate
CID 2836841
4-(4-Cyclohexyl-4-ethoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 172433382
ethyl 3-[(2S,5S)-9-(cyclohexanecarbonyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
CID 60160356
Methyl 4-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)cyclohexane-1-carboxylate
CID 136520417
(1R,2S)-2-(morpholin-4-ylcarbonyl)cyclohexanecarboxylic acid
CID 750946
Isonipecotic acid, N-(cyclohexylcarbonyl)-, pentyl ester
CID 91732560
Isonipecotic acid, N-(cyclohexylcarbonyl)-, hexyl ester
CID 91734601
Isonipecotic acid, N-(cyclohexylcarbonyl)-, heptyl ester
CID 91736174
Isonipecotic acid, N-(octanoyl)-, heptyl ester
CID 91736175
Isonipecotic acid, N-(cyclohexylcarbonyl)-, octyl ester
CID 91737672
Isonipecotic acid, N-(octanoyl)-, octyl ester
CID 91737674

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate?
The IUPAC name of methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate (CID 20701083) is methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate.
What is the SMILES notation for methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate?
The canonical SMILES for methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate is COC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1.
What is the InChIKey of methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate?
The InChIKey is NPSOAJXPBBLCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-20-16(19)14(11-13-5-3-2-4-6-13)12-15(18)17-7-9-21-10-8-17/h13-14H,2-12H2,1H3.
What are the key properties of methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate?
methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate has a molecular weight of 297.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoate is sourced from PubChem (CID 20701083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).