methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate

C15H19BrFNO3 — CID 60857728

IUPACmethyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H19BrFNO3/c1-10(2)9-18(7-6-14(19)21-3)15(20)12-8-11(17)4-5-13(12)16/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyCRFGSPZRIWFRLK-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.25
Rot. Bonds6

About methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate

methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate (PubChem CID 60857728) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate
PubChem CID60857728
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Namemethyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H19BrFNO3/c1-10(2)9-18(7-6-14(19)21-3)15(20)12-8-11(17)4-5-13(12)16/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyCRFGSPZRIWFRLK-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate
CID 103752528
methyl 3-[(2,5-difluorobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 78958878
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
2-bromo-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 60955626
2-bromo-5-fluoro-N-methyl-N-(2-methylbutyl)benzamide
CID 43296128
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-fluoro-2-hydroxy-N-(2-methylpropyl)benzamide
CID 115299504
2-amino-N-(2-amino-2-oxoethyl)-5-fluoro-N-(2-methylpropyl)benzamide
CID 60962629
2-bromo-N-ethyl-5-methoxy-N-(2-methylpropyl)benzamide
CID 60741091
methyl 3-[(4-fluoro-2-methylbenzoyl)-(2-methoxyethyl)amino]propanoate
CID 115745885
methyl 2-[(5-fluoro-2-methylbenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 63047935
methyl 3-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)-(2-methylpropyl)amino]propanoate
CID 80625299

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate (CID 60857728) is methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)c1cc(F)ccc1Br.
What is the InChIKey of methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate?
The InChIKey is CRFGSPZRIWFRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c1-10(2)9-18(7-6-14(19)21-3)15(20)12-8-11(17)4-5-13(12)16/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate?
methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate has a molecular weight of 360.22 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 60857728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).