3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid

C12H15NO4S — CID 166310545

IUPAC3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CN(C(=O)CCc2ccsc2)C1
InChIInChI=1S/C12H15NO4S/c1-17-12(11(15)16)7-13(8-12)10(14)3-2-9-4-5-18-6-9/h4-6H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyFJKGSQKUNBCGFY-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.99
Rot. Bonds5

About 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid

3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid (PubChem CID 166310545) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid
PubChem CID166310545
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CN(C(=O)CCc2ccsc2)C1
InChIInChI=1S/C12H15NO4S/c1-17-12(11(15)16)7-13(8-12)10(14)3-2-9-4-5-18-6-9/h4-6H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyFJKGSQKUNBCGFY-UHFFFAOYSA-N
XLogP0.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119482531
1-[(3S)-3-aminopyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119934516
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 56819347
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 25474842
N-ethyl-1-(3-thiophen-3-ylpropanoyl)pyrrolidine-3-sulfonamide
CID 75440596
(3S)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 119173609
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 86978435
(2S)-4-(3-thiophen-3-ylpropanoyl)morpholine-2-carboxylic acid
CID 124700575
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 95345615
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 55460883
(2R)-1-(3-thiophen-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 75518225
1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one
CID 95630068

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid?
The IUPAC name of 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid (CID 166310545) is 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid?
The canonical SMILES for 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid is COC1(C(=O)O)CN(C(=O)CCc2ccsc2)C1.
What is the InChIKey of 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid?
The InChIKey is FJKGSQKUNBCGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-17-12(11(15)16)7-13(8-12)10(14)3-2-9-4-5-18-6-9/h4-6H,2-3,7-8H2,1H3,(H,15,16).
What are the key properties of 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid?
3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 166310545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).