3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid

C21H25N3O3 — CID 124961442

IUPAC3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](Cc2cc(-c3cccc(C(=O)O)c3)ncn2)C1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)20(27)24-8-7-14(12-24)9-17-11-18(23-13-22-17)15-5-4-6-16(10-15)19(25)26/h4-6,10-11,13-14H,7-9,12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyHBODOAHHVKEABL-AWEZNQCLSA-N
MW367.45 g/mol
LogP3.28
Rot. Bonds4

About 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid

3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (PubChem CID 124961442) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
PubChem CID124961442
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](Cc2cc(-c3cccc(C(=O)O)c3)ncn2)C1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)20(27)24-8-7-14(12-24)9-17-11-18(23-13-22-17)15-5-4-6-16(10-15)19(25)26/h4-6,10-11,13-14H,7-9,12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyHBODOAHHVKEABL-AWEZNQCLSA-N
XLogP3.28
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (CID 124961442) is 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is CC(C)(C)C(=O)N1CC[C@@H](Cc2cc(-c3cccc(C(=O)O)c3)ncn2)C1.
What is the InChIKey of 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is HBODOAHHVKEABL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,3)20(27)24-8-7-14(12-24)9-17-11-18(23-13-22-17)15-5-4-6-16(10-15)19(25)26/h4-6,10-11,13-14H,7-9,12H2,1-3H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 124961442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).