tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate

C18H33NO4 — CID 104892553

IUPACtert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate
SMILESCC1CC(C)C(C2COCC(C)N2C(=O)OC(C)(C)C)C(O)C1
InChIInChI=1S/C18H33NO4/c1-11-7-12(2)16(15(20)8-11)14-10-22-9-13(3)19(14)17(21)23-18(4,5)6/h11-16,20H,7-10H2,1-6H3
InChIKeyQIZDXHWLXUTFTB-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate

tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate (PubChem CID 104892553) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate
PubChem CID104892553
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate
SMILESCC1CC(C)C(C2COCC(C)N2C(=O)OC(C)(C)C)C(O)C1
InChIInChI=1S/C18H33NO4/c1-11-7-12(2)16(15(20)8-11)14-10-22-9-13(3)19(14)17(21)23-18(4,5)6/h11-16,20H,7-10H2,1-6H3
InChIKeyQIZDXHWLXUTFTB-UHFFFAOYSA-N
XLogP3.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-hydroxypropyl)-5-methylmorpholine-4-carboxylate
CID 116685532
tert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
CID 130003112
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281
tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118940566
tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 106758302
tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate
CID 104892531
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carboxylic acid
CID 83920038
tert-butyl 7-(sulfanylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate (CID 104892553) is tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate is CC1CC(C)C(C2COCC(C)N2C(=O)OC(C)(C)C)C(O)C1.
What is the InChIKey of tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate?
The InChIKey is QIZDXHWLXUTFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-11-7-12(2)16(15(20)8-11)14-10-22-9-13(3)19(14)17(21)23-18(4,5)6/h11-16,20H,7-10H2,1-6H3.
What are the key properties of tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate?
tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate is sourced from PubChem (CID 104892553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).