[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone

C18H27NO4 — CID 155912977

IUPAC[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
SMILESCCCC[C@@H]1CN(C(=O)c2c(O)cccc2O)C[C@H](C(C)C)O1
InChIInChI=1S/C18H27NO4/c1-4-5-7-13-10-19(11-16(23-13)12(2)3)18(22)17-14(20)8-6-9-15(17)21/h6,8-9,12-13,16,20-21H,4-5,7,10-11H2,1-3H3/t13-,16-/m1/s1
InChIKeyGKLIGJCXZMSHPS-CZUORRHYSA-N
MW321.42 g/mol
LogP3.15
Rot. Bonds5

About [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone

[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone (PubChem CID 155912977) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
PubChem CID155912977
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
SMILESCCCC[C@@H]1CN(C(=O)c2c(O)cccc2O)C[C@H](C(C)C)O1
InChIInChI=1S/C18H27NO4/c1-4-5-7-13-10-19(11-16(23-13)12(2)3)18(22)17-14(20)8-6-9-15(17)21/h6,8-9,12-13,16,20-21H,4-5,7,10-11H2,1-3H3/t13-,16-/m1/s1
InChIKeyGKLIGJCXZMSHPS-CZUORRHYSA-N
XLogP3.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone?
The IUPAC name of [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone (CID 155912977) is [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone.
What is the SMILES notation for [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone?
The canonical SMILES for [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone is CCCC[C@@H]1CN(C(=O)c2c(O)cccc2O)C[C@H](C(C)C)O1.
What is the InChIKey of [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone?
The InChIKey is GKLIGJCXZMSHPS-CZUORRHYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-5-7-13-10-19(11-16(23-13)12(2)3)18(22)17-14(20)8-6-9-15(17)21/h6,8-9,12-13,16,20-21H,4-5,7,10-11H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone?
[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone has a molecular weight of 321.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone is sourced from PubChem (CID 155912977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).