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

C14H17BrClNO3 — CID 82718153

IUPACethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(Cl)c(Br)c2)CCOC1C
InChIInChI=1S/C14H17BrClNO3/c1-3-19-13(18)14(6-7-20-9(14)2)17-10-4-5-12(16)11(15)8-10/h4-5,8-9,17H,3,6-7H2,1-2H3
InChIKeyYFAONZASBLAKMN-UHFFFAOYSA-N
MW362.65 g/mol
LogP3.63
Rot. Bonds4

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

ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate (PubChem CID 82718153) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
PubChem CID82718153
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Nameethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(Cl)c(Br)c2)CCOC1C
InChIInChI=1S/C14H17BrClNO3/c1-3-19-13(18)14(6-7-20-9(14)2)17-10-4-5-12(16)11(15)8-10/h4-5,8-9,17H,3,6-7H2,1-2H3
InChIKeyYFAONZASBLAKMN-UHFFFAOYSA-N
XLogP3.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
CID 82717988
ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate
CID 82719419
2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid
CID 82717416
methyl 1-(3-bromo-4-chloroanilino)cyclopropane-1-carboxylate
CID 103439462
ethyl 3-(butan-2-ylamino)-2-methyloxolane-3-carboxylate
CID 82718161
3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
CID 82719069
ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365437
1-(aminomethyl)-N-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxamide
CID 115453515
ethyl N-[(3-bromo-4-chlorophenyl)sulfamoyl]carbamate
CID 114463867
ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64754340
ethyl 3-(2-azidoethylamino)-2-methyloxolane-3-carboxylate
CID 82718490
5-bromo-2-chloro-N-[(2R,3R)-2,3-dimethyloxolan-3-yl]benzamide
CID 124679722

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate?
The IUPAC name of ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate (CID 82718153) is ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate?
The canonical SMILES for ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate is CCOC(=O)C1(Nc2ccc(Cl)c(Br)c2)CCOC1C.
What is the InChIKey of ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate?
The InChIKey is YFAONZASBLAKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-3-19-13(18)14(6-7-20-9(14)2)17-10-4-5-12(16)11(15)8-10/h4-5,8-9,17H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate?
ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate has a molecular weight of 362.65 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate is sourced from PubChem (CID 82718153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).