methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate

C13H15BrClNO3 — CID 82717988

IUPACmethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Cl)c(Br)c2)CCOC1C
InChIInChI=1S/C13H15BrClNO3/c1-8-13(5-6-19-8,12(17)18-2)16-9-3-4-11(15)10(14)7-9/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyHYSZKNYIMXBRLR-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.23
Rot. Bonds3

About methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate

methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate (PubChem CID 82717988) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
PubChem CID82717988
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Namemethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Cl)c(Br)c2)CCOC1C
InChIInChI=1S/C13H15BrClNO3/c1-8-13(5-6-19-8,12(17)18-2)16-9-3-4-11(15)10(14)7-9/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyHYSZKNYIMXBRLR-UHFFFAOYSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
CID 82718153
methyl 1-(3-bromo-4-chloroanilino)cyclopropane-1-carboxylate
CID 103439462
3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
CID 82719069
2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid
CID 82717416
ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate
CID 82719419
5-bromo-2-chloro-N-[(2R,3S)-2,3-dimethyloxolan-3-yl]benzamide
CID 124679724
5-bromo-2-chloro-N-[(2R,3R)-2,3-dimethyloxolan-3-yl]benzamide
CID 124679722
[1-(3-bromo-4-chloroanilino)-3-methoxycyclobutyl]methanol
CID 106824031
methyl 3-(cyclopropylmethylamino)-2-methyloxolane-3-carboxylate
CID 82719303
3-(aminomethyl)-N-(3-bromo-4-chlorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81467389
1-(aminomethyl)-N-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxamide
CID 115453515
[1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol
CID 106664028

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate?
The IUPAC name of methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate (CID 82717988) is methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate.
What is the SMILES notation for methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate?
The canonical SMILES for methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate is COC(=O)C1(Nc2ccc(Cl)c(Br)c2)CCOC1C.
What is the InChIKey of methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate?
The InChIKey is HYSZKNYIMXBRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-8-13(5-6-19-8,12(17)18-2)16-9-3-4-11(15)10(14)7-9/h3-4,7-8,16H,5-6H2,1-2H3.
What are the key properties of methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate?
methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate has a molecular weight of 348.62 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate is sourced from PubChem (CID 82717988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).