(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide

C11H22BrNO4 — CID 87463610

IUPAC(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
SMILESBr.CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H21NO4.BrH/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5;/h8-9H,6-7H2,1-5H3;1H/t9-;/m1./s1
InChIKeySVSIPIHVNKOQHL-SBSPUUFOSA-N
MW312.20 g/mol
LogP-0.02
Rot. Bonds6

About (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide

(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide (PubChem CID 87463610) has the molecular formula C11H22BrNO4 and a molecular weight of 312.20 g/mol. Its IUPAC name is (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide.

Molecular Properties

Compound Name(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
PubChem CID87463610
Molecular FormulaC11H22BrNO4
Molecular Weight312.20 g/mol
Exact Mass311.07
IUPAC Name(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
SMILESBr.CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H21NO4.BrH/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5;/h8-9H,6-7H2,1-5H3;1H/t9-;/m1./s1
InChIKeySVSIPIHVNKOQHL-SBSPUUFOSA-N
XLogP-0.02
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156960855
trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium
CID 90801109
(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
CID 57347276
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate
CID 167418315
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide?
The IUPAC name of (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide (CID 87463610) is (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide.
What is the SMILES notation for (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide?
The canonical SMILES for (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide is Br.CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide?
The InChIKey is SVSIPIHVNKOQHL-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H21NO4.BrH/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5;/h8-9H,6-7H2,1-5H3;1H/t9-;/m1./s1.
What are the key properties of (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide?
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide has a molecular weight of 312.20 g/mol, XLogP of -0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide is sourced from PubChem (CID 87463610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).