(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate

C10H12BrNO2 — CID 28744428

IUPAC(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate
SMILES[NH3+][C@H](CCC(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1
InChIKeyRLDFNQNAOBFSQI-SECBINFHSA-N
MW258.12 g/mol
LogP0.26
Rot. Bonds4

About (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate

(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate (PubChem CID 28744428) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate.

Molecular Properties

Compound Name(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate
PubChem CID28744428
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate
SMILES[NH3+][C@H](CCC(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1
InChIKeyRLDFNQNAOBFSQI-SECBINFHSA-N
XLogP0.26
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-azaniumyl-4-(4-methylphenyl)butanoate
CID 28744290
(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate
CID 29011113
[(1S)-1-(4-bromophenyl)propyl]azanium
CID 7127716
2-(4-bromophenyl)-2-hydroxyacetate
CID 3613236
2-bromopentanedioate
CID 18539512
(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
CID 86609664
4-phenylhex-5-enoate
CID 140706037
[(1S)-1-(4-bromophenyl)-3-fluoropropyl] carbamate
CID 142806697
2-(4-bromophenyl)sulfonylacetate
CID 7744989
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
N-[1-(4-bromophenyl)ethyl]-N-methylbutanamide
CID 166191857

Frequently Asked Questions

What is the IUPAC name of (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate?
The IUPAC name of (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate (CID 28744428) is (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate.
What is the SMILES notation for (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate?
The canonical SMILES for (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate is [NH3+][C@H](CCC(=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate?
The InChIKey is RLDFNQNAOBFSQI-SECBINFHSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1.
What are the key properties of (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate?
(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate has a molecular weight of 258.12 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-azaniumyl-4-(4-bromophenyl)butanoate is sourced from PubChem (CID 28744428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).