ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate

C14H17BrO3 — CID 67310104

IUPACethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCO[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3/c1-2-17-14(16)12-4-3-9-18-13(12)10-5-7-11(15)8-6-10/h5-8,12-13H,2-4,9H2,1H3/t12-,13+/m1/s1
InChIKeyICPWUTQFWSFNEE-OLZOCXBDSA-N
MW313.19 g/mol
LogP3.48
Rot. Bonds3

About ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate

ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate (PubChem CID 67310104) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate
PubChem CID67310104
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nameethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCO[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3/c1-2-17-14(16)12-4-3-9-18-13(12)10-5-7-11(15)8-6-10/h5-8,12-13H,2-4,9H2,1H3/t12-,13+/m1/s1
InChIKeyICPWUTQFWSFNEE-OLZOCXBDSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 23449981
Ethyl 3-(4-bromophenyl)-3-hydroxypropanoate
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5-(4-Bromophenyl)-4-methyl-3-methylideneoxolan-2-one
CID 44593680
4-(4-Bromophenyl)-6-methyl-3-methylideneoxan-2-one
CID 45483936
(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73356657
(4R,5R)-5-(4-bromophenyl)-4-phenyloxolan-2-one
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5-(4-Bromophenyl)oxolan-2-one
CID 3620426
[1-(6-Oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate
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CID 14947879

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate (CID 67310104) is ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate is CCOC(=O)[C@@H]1CCCO[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate?
The InChIKey is ICPWUTQFWSFNEE-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-2-17-14(16)12-4-3-9-18-13(12)10-5-7-11(15)8-6-10/h5-8,12-13H,2-4,9H2,1H3/t12-,13+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate?
ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate has a molecular weight of 313.19 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylate is sourced from PubChem (CID 67310104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).