methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate

C14H20BrNO3 — CID 122467504

IUPACmethyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN[C@H](CO)C(C)C)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-9(2)13(8-17)16-7-11-5-4-10(6-12(11)15)14(18)19-3/h4-6,9,13,16-17H,7-8H2,1-3H3/t13-/m1/s1
InChIKeyQXFBQASISVJCCP-CYBMUJFWSA-N
MW330.22 g/mol
LogP2.34
Rot. Bonds6

About methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate

methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate (PubChem CID 122467504) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
PubChem CID122467504
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namemethyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN[C@H](CO)C(C)C)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-9(2)13(8-17)16-7-11-5-4-10(6-12(11)15)14(18)19-3/h4-6,9,13,16-17H,7-8H2,1-3H3/t13-/m1/s1
InChIKeyQXFBQASISVJCCP-CYBMUJFWSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
CID 166798397
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
CID 159401826
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625
(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
CID 115556816
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate (CID 122467504) is methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(CN[C@H](CO)C(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate?
The InChIKey is QXFBQASISVJCCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(2)13(8-17)16-7-11-5-4-10(6-12(11)15)14(18)19-3/h4-6,9,13,16-17H,7-8H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate?
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate has a molecular weight of 330.22 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 122467504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).