tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate

C18H33NO4 — CID 103554180

IUPACtert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate
SMILESCCC1CCCCC1C(O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-5-13-8-6-7-9-14(13)16(20)15-12-22-11-10-19(15)17(21)23-18(2,3)4/h13-16,20H,5-12H2,1-4H3
InChIKeyPVJQXBYEJXYURN-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate

tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate (PubChem CID 103554180) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate
PubChem CID103554180
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate
SMILESCCC1CCCCC1C(O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-5-13-8-6-7-9-14(13)16(20)15-12-22-11-10-19(15)17(21)23-18(2,3)4/h13-16,20H,5-12H2,1-4H3
InChIKeyPVJQXBYEJXYURN-UHFFFAOYSA-N
XLogP3.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate (CID 103554180) is tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate is CCC1CCCCC1C(O)C1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate?
The InChIKey is PVJQXBYEJXYURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-5-13-8-6-7-9-14(13)16(20)15-12-22-11-10-19(15)17(21)23-18(2,3)4/h13-16,20H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate?
tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 103554180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).