(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate

C12H16BrNO3 — CID 29011113

IUPAC(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate
SMILESCOc1ccc([C@H]([NH3+])CCCC(=O)[O-])cc1Br
InChIInChI=1S/C12H16BrNO3/c1-17-11-6-5-8(7-9(11)13)10(14)3-2-4-12(15)16/h5-7,10H,2-4,14H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyYQBRSXQENGUGIJ-SNVBAGLBSA-N
MW302.17 g/mol
LogP0.66
Rot. Bonds6

About (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate

(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate (PubChem CID 29011113) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate.

Molecular Properties

Compound Name(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate
PubChem CID29011113
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate
SMILESCOc1ccc([C@H]([NH3+])CCCC(=O)[O-])cc1Br
InChIInChI=1S/C12H16BrNO3/c1-17-11-6-5-8(7-9(11)13)10(14)3-2-4-12(15)16/h5-7,10H,2-4,14H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyYQBRSXQENGUGIJ-SNVBAGLBSA-N
XLogP0.66
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate
CID 29011115
(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate
CID 28934534
(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 25418563
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
2-bromo-4-(1-bromodecyl)-1-methoxybenzene
CID 65426016
(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate
CID 28744428
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate?
The IUPAC name of (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate (CID 29011113) is (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate.
What is the SMILES notation for (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate?
The canonical SMILES for (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate is COc1ccc([C@H]([NH3+])CCCC(=O)[O-])cc1Br.
What is the InChIKey of (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate?
The InChIKey is YQBRSXQENGUGIJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-17-11-6-5-8(7-9(11)13)10(14)3-2-4-12(15)16/h5-7,10H,2-4,14H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate?
(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate has a molecular weight of 302.17 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate is sourced from PubChem (CID 29011113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).