[(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate

C15H20O4 — CID 97088891

IUPAC[(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate
SMILESCOc1cccc([C@H](C)OC(=O)[C@@H]2CCCOC2)c1
InChIInChI=1S/C15H20O4/c1-11(12-5-3-7-14(9-12)17-2)19-15(16)13-6-4-8-18-10-13/h3,5,7,9,11,13H,4,6,8,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyKAZGIJFKSDKIJX-WCQYABFASA-N
MW264.32 g/mol
LogP2.73
Rot. Bonds4

About [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate

[(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate (PubChem CID 97088891) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate
PubChem CID97088891
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate
SMILESCOc1cccc([C@H](C)OC(=O)[C@@H]2CCCOC2)c1
InChIInChI=1S/C15H20O4/c1-11(12-5-3-7-14(9-12)17-2)19-15(16)13-6-4-8-18-10-13/h3,5,7,9,11,13H,4,6,8,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyKAZGIJFKSDKIJX-WCQYABFASA-N
XLogP2.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-methoxyphenyl)ethyl]oxan-3-amine
CID 55188770
[(1R)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] cyclobutanecarboxylate
CID 97005997
N-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 52574182
1-cyclohexyl-3-(3-methoxyphenyl)butan-1-one
CID 123909157
2-(3-chlorophenoxy)-1-(oxan-3-yl)propan-1-one
CID 107138560
1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
CID 63726760
methyl (3R)-oxane-3-carboxylate
CID 86306897
2-cyclobutyl-2-(3-methoxyphenyl)acetic acid
CID 82024093
1-cyclohexyl-2-(3-methoxyphenyl)-4-methylpentan-1-one
CID 86259898
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
CID 8019081
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate?
The IUPAC name of [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate (CID 97088891) is [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate.
What is the SMILES notation for [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate?
The canonical SMILES for [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate is COc1cccc([C@H](C)OC(=O)[C@@H]2CCCOC2)c1.
What is the InChIKey of [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate?
The InChIKey is KAZGIJFKSDKIJX-WCQYABFASA-N. The full InChI is InChI=1S/C15H20O4/c1-11(12-5-3-7-14(9-12)17-2)19-15(16)13-6-4-8-18-10-13/h3,5,7,9,11,13H,4,6,8,10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate?
[(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate is sourced from PubChem (CID 97088891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).