methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate

C19H29NO3 — CID 155918484

IUPACmethyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate
SMILESCOC(=O)CCCN1C[C@@H](c2ccccc2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C19H29NO3/c1-19(2,3)17-14-20(12-8-11-18(21)22-4)13-16(23-17)15-9-6-5-7-10-15/h5-7,9-10,16-17H,8,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyCBGGOVKSDZVPGL-DLBZAZTESA-N
MW319.44 g/mol
LogP3.43
Rot. Bonds5

About methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate

methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate (PubChem CID 155918484) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate
PubChem CID155918484
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Namemethyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate
SMILESCOC(=O)CCCN1C[C@@H](c2ccccc2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C19H29NO3/c1-19(2,3)17-14-20(12-8-11-18(21)22-4)13-16(23-17)15-9-6-5-7-10-15/h5-7,9-10,16-17H,8,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyCBGGOVKSDZVPGL-DLBZAZTESA-N
XLogP3.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate?
The IUPAC name of methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate (CID 155918484) is methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate.
What is the SMILES notation for methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate?
The canonical SMILES for methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate is COC(=O)CCCN1C[C@@H](c2ccccc2)O[C@@H](C(C)(C)C)C1.
What is the InChIKey of methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate?
The InChIKey is CBGGOVKSDZVPGL-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29NO3/c1-19(2,3)17-14-20(12-8-11-18(21)22-4)13-16(23-17)15-9-6-5-7-10-15/h5-7,9-10,16-17H,8,11-14H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate?
methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate has a molecular weight of 319.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate is sourced from PubChem (CID 155918484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).