methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate

C12H14BrNO3 — CID 130407760

IUPACmethyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate
SMILESCOC(=O)c1ccc(C2(N)CCOC2)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-16-11(15)9-3-2-8(6-10(9)13)12(14)4-5-17-7-12/h2-3,6H,4-5,7,14H2,1H3
InChIKeyDUOZEDLSJTXJLG-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.81
Rot. Bonds2

About methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate

methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate (PubChem CID 130407760) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate
PubChem CID130407760
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate
SMILESCOC(=O)c1ccc(C2(N)CCOC2)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-16-11(15)9-3-2-8(6-10(9)13)12(14)4-5-17-7-12/h2-3,6H,4-5,7,14H2,1H3
InChIKeyDUOZEDLSJTXJLG-UHFFFAOYSA-N
XLogP1.81
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-aminooxolan-3-yl)benzoate
CID 175421036
methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate
CID 64892746
methyl 4-(2-aminoethyl)-2-bromobenzoate
CID 171616420
methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
CID 175626088
methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate
CID 138672825
methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate
CID 67528860
methyl 6-bromo-2,3-dihydro-1H-indene-5-carboxylate
CID 125427256
methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
CID 166307270
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411627
3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxolane-3-carboxamide
CID 64891134
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate?
The IUPAC name of methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate (CID 130407760) is methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate.
What is the SMILES notation for methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate?
The canonical SMILES for methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate is COC(=O)c1ccc(C2(N)CCOC2)cc1Br.
What is the InChIKey of methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate?
The InChIKey is DUOZEDLSJTXJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-16-11(15)9-3-2-8(6-10(9)13)12(14)4-5-17-7-12/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate?
methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate has a molecular weight of 300.15 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate is sourced from PubChem (CID 130407760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).