[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate

C17H25NO4 — CID 15050160

IUPAC[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
SMILESCOc1cccc([C@@]2(OC(C)=O)CCOC[C@@H]2CN(C)C)c1
InChIInChI=1S/C17H25NO4/c1-13(19)22-17(14-6-5-7-16(10-14)20-4)8-9-21-12-15(17)11-18(2)3/h5-7,10,15H,8-9,11-12H2,1-4H3/t15-,17-/m0/s1
InChIKeyJKLOCPFZNUPYPU-RDJZCZTQSA-N
MW307.39 g/mol
LogP2.05
Rot. Bonds5

About [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate

[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate (PubChem CID 15050160) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
PubChem CID15050160
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
SMILESCOc1cccc([C@@]2(OC(C)=O)CCOC[C@@H]2CN(C)C)c1
InChIInChI=1S/C17H25NO4/c1-13(19)22-17(14-6-5-7-16(10-14)20-4)8-9-21-12-15(17)11-18(2)3/h5-7,10,15H,8-9,11-12H2,1-4H3/t15-,17-/m0/s1
InChIKeyJKLOCPFZNUPYPU-RDJZCZTQSA-N
XLogP2.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 54049196
[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
CID 156703364
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate
CID 68612471
[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
CID 3056585
(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol
CID 15050161
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 54199487
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol
CID 15050165
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate?
The IUPAC name of [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate (CID 15050160) is [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate?
The canonical SMILES for [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate is COc1cccc([C@@]2(OC(C)=O)CCOC[C@@H]2CN(C)C)c1.
What is the InChIKey of [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate?
The InChIKey is JKLOCPFZNUPYPU-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H25NO4/c1-13(19)22-17(14-6-5-7-16(10-14)20-4)8-9-21-12-15(17)11-18(2)3/h5-7,10,15H,8-9,11-12H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate?
[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate has a molecular weight of 307.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate is sourced from PubChem (CID 15050160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).