4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid

C10H15NO4 — CID 142627159

IUPAC4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
SMILESC/C=C/C(=O)C1NC(C)(C)OC1C(=O)O
InChIInChI=1S/C10H15NO4/c1-4-5-6(12)7-8(9(13)14)15-10(2,3)11-7/h4-5,7-8,11H,1-3H3,(H,13,14)/b5-4+
InChIKeyXRHDQOPQGULOMV-SNAWJCMRSA-N
MW213.23 g/mol
LogP0.31
Rot. Bonds3

About 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid

4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 142627159) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID142627159
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
SMILESC/C=C/C(=O)C1NC(C)(C)OC1C(=O)O
InChIInChI=1S/C10H15NO4/c1-4-5-6(12)7-8(9(13)14)15-10(2,3)11-7/h4-5,7-8,11H,1-3H3,(H,13,14)/b5-4+
InChIKeyXRHDQOPQGULOMV-SNAWJCMRSA-N
XLogP0.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dimethyloxiran-2-yl) but-2-enoate
CID 174640587
cis-(1R,3R)-2,2-dimethyl-3-(2-methylpenta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 88778593
2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid
CID 140996265
2-ethyl-2-methyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 170549993
1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 57239950
1-pyrrolidin-3-ylbut-2-en-1-one
CID 168664788
(E)-but-2-enoic acid
CID 637090
hepta-2,5-dien-4-one
CID 54179619
(4S)-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 24804857
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
(4R,5R)-2-ethoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 45093859

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid (CID 142627159) is 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid is C/C=C/C(=O)C1NC(C)(C)OC1C(=O)O.
What is the InChIKey of 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is XRHDQOPQGULOMV-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-5-6(12)7-8(9(13)14)15-10(2,3)11-7/h4-5,7-8,11H,1-3H3,(H,13,14)/b5-4+.
What are the key properties of 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?
4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 142627159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).