1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid

C10H13NO3S — CID 96602541

IUPAC1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid
SMILESCOCc1cc(C2(C(=O)O)CCC2)sn1
InChIInChI=1S/C10H13NO3S/c1-14-6-7-5-8(15-11-7)10(9(12)13)3-2-4-10/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeySMCDEBRLMHPSKY-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.80
Rot. Bonds4

About 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid

1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid (PubChem CID 96602541) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid
PubChem CID96602541
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid
SMILESCOCc1cc(C2(C(=O)O)CCC2)sn1
InChIInChI=1S/C10H13NO3S/c1-14-6-7-5-8(15-11-7)10(9(12)13)3-2-4-10/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeySMCDEBRLMHPSKY-UHFFFAOYSA-N
XLogP1.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid (CID 96602541) is 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid is COCc1cc(C2(C(=O)O)CCC2)sn1.
What is the InChIKey of 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid?
The InChIKey is SMCDEBRLMHPSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-14-6-7-5-8(15-11-7)10(9(12)13)3-2-4-10/h5H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid?
1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-1,2-thiazol-5-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 96602541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).