N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid

C12H17BN2O4S — CID 59735061

IUPACN-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid
SMILESCCOC(=O)C1(c2csc(NB(C)O)n2)CCC(=O)C1
InChIInChI=1S/C12H17BN2O4S/c1-3-19-10(17)12(5-4-8(16)6-12)9-7-20-11(14-9)15-13(2)18/h7,18H,3-6H2,1-2H3,(H,14,15)
InChIKeyVPMGMUHGQPHYOD-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.22
Rot. Bonds5

About N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid

N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid (PubChem CID 59735061) has the molecular formula C12H17BN2O4S and a molecular weight of 296.16 g/mol. Its IUPAC name is N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid
PubChem CID59735061
Molecular FormulaC12H17BN2O4S
Molecular Weight296.16 g/mol
Exact Mass296.10
IUPAC NameN-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid
SMILESCCOC(=O)C1(c2csc(NB(C)O)n2)CCC(=O)C1
InChIInChI=1S/C12H17BN2O4S/c1-3-19-10(17)12(5-4-8(16)6-12)9-7-20-11(14-9)15-13(2)18/h7,18H,3-6H2,1-2H3,(H,14,15)
InChIKeyVPMGMUHGQPHYOD-UHFFFAOYSA-N
XLogP1.22
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
The IUPAC name of N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid (CID 59735061) is N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid is CCOC(=O)C1(c2csc(NB(C)O)n2)CCC(=O)C1.
What is the InChIKey of N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
The InChIKey is VPMGMUHGQPHYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O4S/c1-3-19-10(17)12(5-4-8(16)6-12)9-7-20-11(14-9)15-13(2)18/h7,18H,3-6H2,1-2H3,(H,14,15).
What are the key properties of N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid has a molecular weight of 296.16 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid is sourced from PubChem (CID 59735061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).