3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C18H22FN3O4 — CID 135108261

IUPAC3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N[C@@H]3CCC[C@H]3N(C)C)c2C(=O)O)ccc1F
InChIInChI=1S/C18H22FN3O4/c1-22(2)13-6-4-5-12(13)20-17-15(18(23)24)16(26-21-17)10-7-8-11(19)14(9-10)25-3/h7-9,12-13H,4-6H2,1-3H3,(H,20,21)(H,23,24)/t12-,13-/m1/s1
InChIKeyICBSJXOSQNBEEP-CHWSQXEVSA-N
MW363.39 g/mol
LogP3.08
Rot. Bonds6

About 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 135108261) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID135108261
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N[C@@H]3CCC[C@H]3N(C)C)c2C(=O)O)ccc1F
InChIInChI=1S/C18H22FN3O4/c1-22(2)13-6-4-5-12(13)20-17-15(18(23)24)16(26-21-17)10-7-8-11(19)14(9-10)25-3/h7-9,12-13H,4-6H2,1-3H3,(H,20,21)(H,23,24)/t12-,13-/m1/s1
InChIKeyICBSJXOSQNBEEP-CHWSQXEVSA-N
XLogP3.08
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 135108261) is 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(N[C@@H]3CCC[C@H]3N(C)C)c2C(=O)O)ccc1F.
What is the InChIKey of 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is ICBSJXOSQNBEEP-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-22(2)13-6-4-5-12(13)20-17-15(18(23)24)16(26-21-17)10-7-8-11(19)14(9-10)25-3/h7-9,12-13H,4-6H2,1-3H3,(H,20,21)(H,23,24)/t12-,13-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135108261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).