methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate

C13H17BrN2O4 — CID 125143785

IUPACmethyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate
SMILESCOC[C@@H](C)C(=O)NNc1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(7-19-2)12(17)16-15-11-6-9(13(18)20-3)4-5-10(11)14/h4-6,8,15H,7H2,1-3H3,(H,16,17)/t8-/m1/s1
InChIKeyCTDYBDOQHNAVFM-MRVPVSSYSA-N
MW345.19 g/mol
LogP1.96
Rot. Bonds6

About methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate

methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate (PubChem CID 125143785) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate
PubChem CID125143785
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Namemethyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate
SMILESCOC[C@@H](C)C(=O)NNc1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(7-19-2)12(17)16-15-11-6-9(13(18)20-3)4-5-10(11)14/h4-6,8,15H,7H2,1-3H3,(H,16,17)/t8-/m1/s1
InChIKeyCTDYBDOQHNAVFM-MRVPVSSYSA-N
XLogP1.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate with MolForge

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Related Compounds

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methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
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methyl 4-amino-3-(1-methoxybutan-2-ylamino)benzoate
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sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate
CID 157187078
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CID 3140483

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate?
The IUPAC name of methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate (CID 125143785) is methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate is COC[C@@H](C)C(=O)NNc1cc(C(=O)OC)ccc1Br.
What is the InChIKey of methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate?
The InChIKey is CTDYBDOQHNAVFM-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(7-19-2)12(17)16-15-11-6-9(13(18)20-3)4-5-10(11)14/h4-6,8,15H,7H2,1-3H3,(H,16,17)/t8-/m1/s1.
What are the key properties of methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate?
methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate has a molecular weight of 345.19 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[2-[(2R)-3-methoxy-2-methylpropanoyl]hydrazinyl]benzoate is sourced from PubChem (CID 125143785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).