[(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol

C18H27NO4 — CID 99936916

IUPAC[(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol
SMILESCOc1cc(CN2CCOC[C@@H]2CO)ccc1OCC=C(C)C
InChIInChI=1S/C18H27NO4/c1-14(2)6-8-23-17-5-4-15(10-18(17)21-3)11-19-7-9-22-13-16(19)12-20/h4-6,10,16,20H,7-9,11-13H2,1-3H3/t16-/m0/s1
InChIKeyOUCKNRQGYULHCA-INIZCTEOSA-N
MW321.42 g/mol
LogP2.23
Rot. Bonds7

About [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol

[(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol (PubChem CID 99936916) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol
PubChem CID99936916
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol
SMILESCOc1cc(CN2CCOC[C@@H]2CO)ccc1OCC=C(C)C
InChIInChI=1S/C18H27NO4/c1-14(2)6-8-23-17-5-4-15(10-18(17)21-3)11-19-7-9-22-13-16(19)12-20/h4-6,10,16,20H,7-9,11-13H2,1-3H3/t16-/m0/s1
InChIKeyOUCKNRQGYULHCA-INIZCTEOSA-N
XLogP2.23
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S)-4-[(3-chloro-4-methoxyphenyl)methyl]morpholin-3-yl]methanol
CID 99930605
[4-[(3,4-dimethoxyphenyl)methyl]morpholin-3-yl]methanamine
CID 83096554
[(3R)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methanol
CID 163376784
4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine
CID 77098042
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
4-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzoic acid
CID 106793496
3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607483
5-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344113
[(3R)-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]morpholin-3-yl]methanol
CID 99935125
5-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65338703
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 84581547
3-(3,4-dimethoxyphenyl)-1-[3-(hydroxymethyl)morpholin-4-yl]-2-methylpropan-1-one
CID 112531966

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol?
The IUPAC name of [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol (CID 99936916) is [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol.
What is the SMILES notation for [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol?
The canonical SMILES for [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol is COc1cc(CN2CCOC[C@@H]2CO)ccc1OCC=C(C)C.
What is the InChIKey of [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol?
The InChIKey is OUCKNRQGYULHCA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14(2)6-8-23-17-5-4-15(10-18(17)21-3)11-19-7-9-22-13-16(19)12-20/h4-6,10,16,20H,7-9,11-13H2,1-3H3/t16-/m0/s1.
What are the key properties of [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol?
[(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol has a molecular weight of 321.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol is sourced from PubChem (CID 99936916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).