methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate

C14H19BrFNO2 — CID 82973423

IUPACmethyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate
SMILESCOC(=O)CC(C)(c1ccc(Br)cc1F)C(C)(C)N
InChIInChI=1S/C14H19BrFNO2/c1-13(2,17)14(3,8-12(18)19-4)10-6-5-9(15)7-11(10)16/h5-7H,8,17H2,1-4H3
InChIKeySZKULKVFGYKLDH-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate

methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate (PubChem CID 82973423) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate
PubChem CID82973423
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Namemethyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate
SMILESCOC(=O)CC(C)(c1ccc(Br)cc1F)C(C)(C)N
InChIInChI=1S/C14H19BrFNO2/c1-13(2,17)14(3,8-12(18)19-4)10-6-5-9(15)7-11(10)16/h5-7H,8,17H2,1-4H3
InChIKeySZKULKVFGYKLDH-UHFFFAOYSA-N
XLogP3.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-3-(2,4-difluorophenyl)-3,4-dimethylpentanoate
CID 66097553
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 82972914
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
4-amino-3-(4-bromo-2-fluorophenyl)-3-methylbutanoic acid
CID 82972862
methyl 4-amino-3-(2-chlorophenyl)-3,4-dimethylpentanoate
CID 66096712
[[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 173487315
methyl 4-amino-3-(4-tert-butylphenyl)-3,4-dimethylpentanoate
CID 66099026
N-[2-(4-bromo-2-fluorophenyl)propan-2-yl]-2-chloroacetamide
CID 166431442
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
2-(4-bromo-2-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 82954183
methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
CID 82780945

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate?
The IUPAC name of methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate (CID 82973423) is methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate.
What is the SMILES notation for methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate?
The canonical SMILES for methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate is COC(=O)CC(C)(c1ccc(Br)cc1F)C(C)(C)N.
What is the InChIKey of methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate?
The InChIKey is SZKULKVFGYKLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-13(2,17)14(3,8-12(18)19-4)10-6-5-9(15)7-11(10)16/h5-7H,8,17H2,1-4H3.
What are the key properties of methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate?
methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate has a molecular weight of 332.21 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate is sourced from PubChem (CID 82973423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).