benzyl 2-amino-4-bromobutanoate

C11H14BrNO2 — CID 18467389

IUPACbenzyl 2-amino-4-bromobutanoate
SMILESNC(CCBr)C(=O)OCc1ccccc1
InChIInChI=1S/C11H14BrNO2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2
InChIKeyQECREAOBRVDNKW-UHFFFAOYSA-N
MW272.14 g/mol
LogP1.84
Rot. Bonds5

About benzyl 2-amino-4-bromobutanoate

benzyl 2-amino-4-bromobutanoate (PubChem CID 18467389) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is benzyl 2-amino-4-bromobutanoate.

Molecular Properties

Compound Namebenzyl 2-amino-4-bromobutanoate
PubChem CID18467389
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namebenzyl 2-amino-4-bromobutanoate
SMILESNC(CCBr)C(=O)OCc1ccccc1
InChIInChI=1S/C11H14BrNO2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2
InChIKeyQECREAOBRVDNKW-UHFFFAOYSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl 2-amino-4-iodobutanoate
CID 141050594
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
benzyl 2,3-diaminopropanoate
CID 19891176
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-4-bromobutanoate?
The IUPAC name of benzyl 2-amino-4-bromobutanoate (CID 18467389) is benzyl 2-amino-4-bromobutanoate.
What is the SMILES notation for benzyl 2-amino-4-bromobutanoate?
The canonical SMILES for benzyl 2-amino-4-bromobutanoate is NC(CCBr)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-4-bromobutanoate?
The InChIKey is QECREAOBRVDNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2.
What are the key properties of benzyl 2-amino-4-bromobutanoate?
benzyl 2-amino-4-bromobutanoate has a molecular weight of 272.14 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-4-bromobutanoate is sourced from PubChem (CID 18467389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).