5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid

C13H17FN2O4S — CID 154975821

IUPAC5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1nc(C(=O)O)c([C@@H]2C[C@H]2F)s1
InChIInChI=1S/C13H17FN2O4S/c1-13(2,3)20-12(19)15-5-8-16-9(11(17)18)10(21-8)6-4-7(6)14/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)/t6-,7-/m1/s1
InChIKeyJYIDOMGRWIJHJR-RNFRBKRXSA-N
MW316.35 g/mol
LogP2.69
Rot. Bonds4

About 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid

5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 154975821) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID154975821
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1nc(C(=O)O)c([C@@H]2C[C@H]2F)s1
InChIInChI=1S/C13H17FN2O4S/c1-13(2,3)20-12(19)15-5-8-16-9(11(17)18)10(21-8)6-4-7(6)14/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)/t6-,7-/m1/s1
InChIKeyJYIDOMGRWIJHJR-RNFRBKRXSA-N
XLogP2.69
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
CID 142621130
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]acetic acid
CID 126689942
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
5-(4-tert-butylcyclohexyl)-2-ethyl-1,3-thiazole-4-carboxylic acid
CID 106510773
2-(acetamidomethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 110477259
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate
CID 121428089
tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 86631598
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
CID 177053270
tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 134301612

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 154975821) is 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1nc(C(=O)O)c([C@@H]2C[C@H]2F)s1.
What is the InChIKey of 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JYIDOMGRWIJHJR-RNFRBKRXSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-13(2,3)20-12(19)15-5-8-16-9(11(17)18)10(21-8)6-4-7(6)14/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)/t6-,7-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-fluorocyclopropyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 154975821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).