[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol

C18H29NO4 — CID 134706396

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2CCC(C)C)cc1OC
InChIInChI=1S/C18H29NO4/c1-13(2)7-8-19-9-10-23-17(12-20)18(19)14-5-6-15(21-3)16(11-14)22-4/h5-6,11,13,17-18,20H,7-10,12H2,1-4H3/t17-,18-/m1/s1
InChIKeyPTJNROZOSGPUOI-QZTJIDSGSA-N
MW323.43 g/mol
LogP2.48
Rot. Bonds7

About [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol

[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol (PubChem CID 134706396) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol
PubChem CID134706396
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2CCC(C)C)cc1OC
InChIInChI=1S/C18H29NO4/c1-13(2)7-8-19-9-10-23-17(12-20)18(19)14-5-6-15(21-3)16(11-14)22-4/h5-6,11,13,17-18,20H,7-10,12H2,1-4H3/t17-,18-/m1/s1
InChIKeyPTJNROZOSGPUOI-QZTJIDSGSA-N
XLogP2.48
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol (CID 134706396) is [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol is COc1ccc([C@@H]2[C@@H](CO)OCCN2CCC(C)C)cc1OC.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol?
The InChIKey is PTJNROZOSGPUOI-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H29NO4/c1-13(2)7-8-19-9-10-23-17(12-20)18(19)14-5-6-15(21-3)16(11-14)22-4/h5-6,11,13,17-18,20H,7-10,12H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol?
[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol has a molecular weight of 323.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol is sourced from PubChem (CID 134706396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).