(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium

C11H20NO4+ — CID 90471706

IUPAC(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium
SMILESC[N+](C)(C)CC(O)C(C(=O)O)C(=O)C1CC1
InChIInChI=1S/C11H19NO4/c1-12(2,3)6-8(13)9(11(15)16)10(14)7-4-5-7/h7-9,13H,4-6H2,1-3H3/p+1
InChIKeyIOIPJVKXVRCQAZ-UHFFFAOYSA-O
MW230.28 g/mol
LogP-0.27
Rot. Bonds6

About (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium

(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium (PubChem CID 90471706) has the molecular formula C11H20NO4+ and a molecular weight of 230.28 g/mol. Its IUPAC name is (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium
PubChem CID90471706
Molecular FormulaC11H20NO4+
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Name(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium
SMILESC[N+](C)(C)CC(O)C(C(=O)O)C(=O)C1CC1
InChIInChI=1S/C11H19NO4/c1-12(2,3)6-8(13)9(11(15)16)10(14)7-4-5-7/h7-9,13H,4-6H2,1-3H3/p+1
InChIKeyIOIPJVKXVRCQAZ-UHFFFAOYSA-O
XLogP-0.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
CID 22601733
[3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium
CID 140839360
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
(2S)-1-cyclopropyl-2-hydroxypropan-1-one
CID 124679592
[(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium
CID 172651896
2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 19027706
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
(2-hydroxy-3-methoxy-3-oxopropyl)-trimethylazanium
CID 21121189
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
CID 23191450
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate
CID 22235187
[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium
CID 171905994
3-amino-1-cyclopropyl-2-hydroxypropan-1-one
CID 89038841

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium?
The IUPAC name of (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium (CID 90471706) is (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium is C[N+](C)(C)CC(O)C(C(=O)O)C(=O)C1CC1.
What is the InChIKey of (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium?
The InChIKey is IOIPJVKXVRCQAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19NO4/c1-12(2,3)6-8(13)9(11(15)16)10(14)7-4-5-7/h7-9,13H,4-6H2,1-3H3/p+1.
What are the key properties of (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium?
(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium has a molecular weight of 230.28 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium is sourced from PubChem (CID 90471706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).