(4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate

C11H14BrNO3 — CID 29011115

IUPAC(4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate
SMILESCOc1ccc([C@@H]([NH3+])CCC(=O)[O-])cc1Br
InChIInChI=1S/C11H14BrNO3/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6,9H,3,5,13H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyYYMZSRDGCPBSAM-VIFPVBQESA-N
MW288.14 g/mol
LogP0.27
Rot. Bonds5

About (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate

(4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate (PubChem CID 29011115) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate.

Molecular Properties

Compound Name(4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate
PubChem CID29011115
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name(4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate
SMILESCOc1ccc([C@@H]([NH3+])CCC(=O)[O-])cc1Br
InChIInChI=1S/C11H14BrNO3/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6,9H,3,5,13H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyYYMZSRDGCPBSAM-VIFPVBQESA-N
XLogP0.27
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate
CID 29011113
(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate
CID 28934534
(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate
CID 28744428
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 25418563
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 61100814
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116830964

Frequently Asked Questions

What is the IUPAC name of (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate?
The IUPAC name of (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate (CID 29011115) is (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate.
What is the SMILES notation for (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate?
The canonical SMILES for (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate is COc1ccc([C@@H]([NH3+])CCC(=O)[O-])cc1Br.
What is the InChIKey of (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate?
The InChIKey is YYMZSRDGCPBSAM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6,9H,3,5,13H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate?
(4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate has a molecular weight of 288.14 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate is sourced from PubChem (CID 29011115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).