dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate

C15H21NO4S — CID 103973108

IUPACdimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1nc(C)cs1)(C(=O)OC)C1CCCC1
InChIInChI=1S/C15H21NO4S/c1-10-9-21-12(16-10)8-15(13(17)19-2,14(18)20-3)11-6-4-5-7-11/h9,11H,4-8H2,1-3H3
InChIKeyAZFMFTIXGSTFOY-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.52
Rot. Bonds5

About dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate

dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate (PubChem CID 103973108) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate
PubChem CID103973108
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namedimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1nc(C)cs1)(C(=O)OC)C1CCCC1
InChIInChI=1S/C15H21NO4S/c1-10-9-21-12(16-10)8-15(13(17)19-2,14(18)20-3)11-6-4-5-7-11/h9,11H,4-8H2,1-3H3
InChIKeyAZFMFTIXGSTFOY-UHFFFAOYSA-N
XLogP2.52
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate (CID 103973108) is dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate is COC(=O)C(Cc1nc(C)cs1)(C(=O)OC)C1CCCC1.
What is the InChIKey of dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate?
The InChIKey is AZFMFTIXGSTFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-9-21-12(16-10)8-15(13(17)19-2,14(18)20-3)11-6-4-5-7-11/h9,11H,4-8H2,1-3H3.
What are the key properties of dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate?
dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate has a molecular weight of 311.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate is sourced from PubChem (CID 103973108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).