(3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C12H16N2O4 — CID 99608759

IUPAC(3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(C(=O)N2CC[C@@](C)(C(=O)O)C2)o1
InChIInChI=1S/C12H16N2O4/c1-7-9(18-8(2)13-7)10(15)14-5-4-12(3,6-14)11(16)17/h4-6H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyNXQYEAGLWLGALF-GFCCVEGCSA-N
MW252.27 g/mol
LogP1.23
Rot. Bonds2

About (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 99608759) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID99608759
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(C(=O)N2CC[C@@](C)(C(=O)O)C2)o1
InChIInChI=1S/C12H16N2O4/c1-7-9(18-8(2)13-7)10(15)14-5-4-12(3,6-14)11(16)17/h4-6H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyNXQYEAGLWLGALF-GFCCVEGCSA-N
XLogP1.23
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 99608759) is (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is Cc1nc(C)c(C(=O)N2CC[C@@](C)(C(=O)O)C2)o1.
What is the InChIKey of (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NXQYEAGLWLGALF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-9(18-8(2)13-7)10(15)14-5-4-12(3,6-14)11(16)17/h4-6H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 99608759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).