2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid

C18H20N2O5 — CID 125454292

IUPAC2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)c1nc([C@@H]2CCN(C(=O)Oc3ccccc3)C2)oc1C(=O)O
InChIInChI=1S/C18H20N2O5/c1-11(2)14-15(17(21)22)25-16(19-14)12-8-9-20(10-12)18(23)24-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyQSRPZSLNEMVAOB-GFCCVEGCSA-N
MW344.37 g/mol
LogP3.48
Rot. Bonds4

About 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid

2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (PubChem CID 125454292) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
PubChem CID125454292
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)c1nc([C@@H]2CCN(C(=O)Oc3ccccc3)C2)oc1C(=O)O
InChIInChI=1S/C18H20N2O5/c1-11(2)14-15(17(21)22)25-16(19-14)12-8-9-20(10-12)18(23)24-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyQSRPZSLNEMVAOB-GFCCVEGCSA-N
XLogP3.48
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (CID 125454292) is 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is CC(C)c1nc([C@@H]2CCN(C(=O)Oc3ccccc3)C2)oc1C(=O)O.
What is the InChIKey of 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The InChIKey is QSRPZSLNEMVAOB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11(2)14-15(17(21)22)25-16(19-14)12-8-9-20(10-12)18(23)24-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 125454292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).