(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate

C13H18BrNO2 — CID 102132563

IUPAC(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate
SMILESCC(C(=O)OCc1ccccc1Br)C(C)(C)N
InChIInChI=1S/C13H18BrNO2/c1-9(13(2,3)15)12(16)17-8-10-6-4-5-7-11(10)14/h4-7,9H,8,15H2,1-3H3
InChIKeyFISPVHCMZLCRPC-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.87
Rot. Bonds4

About (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate

(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate (PubChem CID 102132563) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate
PubChem CID102132563
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate
SMILESCC(C(=O)OCc1ccccc1Br)C(C)(C)N
InChIInChI=1S/C13H18BrNO2/c1-9(13(2,3)15)12(16)17-8-10-6-4-5-7-11(10)14/h4-7,9H,8,15H2,1-3H3
InChIKeyFISPVHCMZLCRPC-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
(2-bromophenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 82823326
(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518844
(2-bromophenyl)methyl 2-amino-4-hydroxybutanoate
CID 82823628
(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate
CID 82824277
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
(2-bromophenyl)methyl 2-(methylamino)acetate
CID 82824076
2-amino-3-(2-bromophenyl)-2-methylpropanoic acid
CID 53401931
1-bromo-2-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 58013688
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate?
The IUPAC name of (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate (CID 102132563) is (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate.
What is the SMILES notation for (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate?
The canonical SMILES for (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate is CC(C(=O)OCc1ccccc1Br)C(C)(C)N.
What is the InChIKey of (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate?
The InChIKey is FISPVHCMZLCRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(13(2,3)15)12(16)17-8-10-6-4-5-7-11(10)14/h4-7,9H,8,15H2,1-3H3.
What are the key properties of (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate?
(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate has a molecular weight of 300.20 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate is sourced from PubChem (CID 102132563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).