methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate

C13H14Br2N2O4 — CID 64892746

IUPACmethyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)C1(N)CCOC1
InChIInChI=1S/C13H14Br2N2O4/c1-20-11(18)8-4-7(14)5-9(15)10(8)17-12(19)13(16)2-3-21-6-13/h4-5H,2-3,6,16H2,1H3,(H,17,19)
InChIKeyBLQUYXAZUJCWFF-UHFFFAOYSA-N
MW422.07 g/mol
LogP2.05
Rot. Bonds3

About methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate

methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate (PubChem CID 64892746) has the molecular formula C13H14Br2N2O4 and a molecular weight of 422.07 g/mol. Its IUPAC name is methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate
PubChem CID64892746
Molecular FormulaC13H14Br2N2O4
Molecular Weight422.07 g/mol
Exact Mass419.93
IUPAC Namemethyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)C1(N)CCOC1
InChIInChI=1S/C13H14Br2N2O4/c1-20-11(18)8-4-7(14)5-9(15)10(8)17-12(19)13(16)2-3-21-6-13/h4-5H,2-3,6,16H2,1H3,(H,17,19)
InChIKeyBLQUYXAZUJCWFF-UHFFFAOYSA-N
XLogP2.05
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.07
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(2,4-dibromophenyl)oxane-4-carboxamide
CID 113280618
4-amino-N-(4-bromo-2-methoxy-6-methylphenyl)oxane-4-carboxamide
CID 115294122
methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
CID 63452066
4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide
CID 107583475
methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate
CID 130407760
3-amino-N-(3-bromo-2-hydroxyphenyl)oxolane-3-carboxamide
CID 81499886
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
3-amino-N-(6-bromonaphthalen-2-yl)oxolane-3-carboxamide
CID 81259878
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411627
3-amino-N-(5-methyl-1,2-oxazol-3-yl)oxolane-3-carboxamide
CID 64893505
3-amino-N-(2,4-dichlorophenyl)oxolane-3-carboxamide
CID 64892685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate?
The IUPAC name of methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate (CID 64892746) is methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate.
What is the SMILES notation for methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate?
The canonical SMILES for methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate is COC(=O)c1cc(Br)cc(Br)c1NC(=O)C1(N)CCOC1.
What is the InChIKey of methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate?
The InChIKey is BLQUYXAZUJCWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O4/c1-20-11(18)8-4-7(14)5-9(15)10(8)17-12(19)13(16)2-3-21-6-13/h4-5H,2-3,6,16H2,1H3,(H,17,19).
What are the key properties of methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate?
methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate has a molecular weight of 422.07 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate is sourced from PubChem (CID 64892746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).