tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate

C17H31NO4 — CID 20648538

IUPACtert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate
SMILESCOC(C1CCCCC1)[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4/c1-17(2,3)22-16(19)18-10-11-21-12-14(18)15(20-4)13-8-6-5-7-9-13/h13-15H,5-12H2,1-4H3/t14-,15?/m0/s1
InChIKeyIMBIDPIYLNEJOX-MLCCFXAWSA-N
MW313.44 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate

tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate (PubChem CID 20648538) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate
PubChem CID20648538
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nametert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate
SMILESCOC(C1CCCCC1)[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4/c1-17(2,3)22-16(19)18-10-11-21-12-14(18)15(20-4)13-8-6-5-7-9-13/h13-15H,5-12H2,1-4H3/t14-,15?/m0/s1
InChIKeyIMBIDPIYLNEJOX-MLCCFXAWSA-N
XLogP3.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate (CID 20648538) is tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate is COC(C1CCCCC1)[C@@H]1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate?
The InChIKey is IMBIDPIYLNEJOX-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H31NO4/c1-17(2,3)22-16(19)18-10-11-21-12-14(18)15(20-4)13-8-6-5-7-9-13/h13-15H,5-12H2,1-4H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate?
tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[cyclohexyl(methoxy)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 20648538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).