(2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide

C13H17BrN2O3 — CID 11782436

IUPAC(2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide
SMILESCOC[C@@H](NC(=O)CBr)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17BrN2O3/c1-19-9-11(16-12(17)7-14)13(18)15-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeySYNSHQFRVJNQTE-LLVKDONJSA-N
MW329.19 g/mol
LogP0.83
Rot. Bonds7

About (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide

(2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide (PubChem CID 11782436) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide
PubChem CID11782436
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide
SMILESCOC[C@@H](NC(=O)CBr)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17BrN2O3/c1-19-9-11(16-12(17)7-14)13(18)15-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeySYNSHQFRVJNQTE-LLVKDONJSA-N
XLogP0.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide?
The IUPAC name of (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide (CID 11782436) is (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide?
The canonical SMILES for (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide is COC[C@@H](NC(=O)CBr)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide?
The InChIKey is SYNSHQFRVJNQTE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-19-9-11(16-12(17)7-14)13(18)15-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide?
(2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide has a molecular weight of 329.19 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[(2-bromoacetyl)amino]-3-methoxypropanamide is sourced from PubChem (CID 11782436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).