4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid

C12H18N2O4 — CID 116678309

IUPAC4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC(C(=O)NC1COCC1(C)C(=O)O)=C1CNC1
InChIInChI=1S/C12H18N2O4/c1-7(8-3-13-4-8)10(15)14-9-5-18-6-12(9,2)11(16)17/h9,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCVYGIXVDDWBLRE-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.49
Rot. Bonds3

About 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid

4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid (PubChem CID 116678309) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid
PubChem CID116678309
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC(C(=O)NC1COCC1(C)C(=O)O)=C1CNC1
InChIInChI=1S/C12H18N2O4/c1-7(8-3-13-4-8)10(15)14-9-5-18-6-12(9,2)11(16)17/h9,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCVYGIXVDDWBLRE-UHFFFAOYSA-N
XLogP-0.49
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805
4-(cyclopropanecarbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66255483
3-methyl-4-(piperazine-1-carbonylamino)oxolane-3-carboxylic acid
CID 66248781
4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
3-methyl-4-[(4-methylpyrrolidine-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 66250893
3-methyl-4-(piperidine-3-carbonylamino)oxolane-3-carboxylic acid
CID 66249534
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
4-[[2-[acetyl(methyl)amino]acetyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248319
3-methyl-4-(1,3-thiazole-4-carbonylamino)oxolane-3-carboxylic acid
CID 66257204
3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid
CID 66256999
3-methyl-4-(oxolane-3-carbonylamino)oxolane-3-carboxylic acid
CID 66256802
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid (CID 116678309) is 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid is CC(C(=O)NC1COCC1(C)C(=O)O)=C1CNC1.
What is the InChIKey of 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is CVYGIXVDDWBLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(8-3-13-4-8)10(15)14-9-5-18-6-12(9,2)11(16)17/h9,13H,3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid?
4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-ylidene)propanoylamino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 116678309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).