2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid

C20H23N3O3 — CID 95716932

IUPAC2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
SMILESCc1nc(C(C)C)ncc1C(=O)N1CC[C@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C20H23N3O3/c1-12(2)18-21-10-17(13(3)22-18)19(24)23-9-8-14(11-23)15-6-4-5-7-16(15)20(25)26/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyTUJCMDDBBZQHDU-AWEZNQCLSA-N
MW353.42 g/mol
LogP3.24
Rot. Bonds4

About 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid

2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 95716932) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
PubChem CID95716932
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
SMILESCc1nc(C(C)C)ncc1C(=O)N1CC[C@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C20H23N3O3/c1-12(2)18-21-10-17(13(3)22-18)19(24)23-9-8-14(11-23)15-6-4-5-7-16(15)20(25)26/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyTUJCMDDBBZQHDU-AWEZNQCLSA-N
XLogP3.24
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid with MolForge

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Related Compounds

(4-methylpiperidin-1-yl)-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 100752713
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95188060
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95728129
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95709553
2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid
CID 56912530
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-morpholin-4-ylmethanone
CID 100752745
(3R)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95455881
(3S)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95455882
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 70739896
2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95722755

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid (CID 95716932) is 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid is Cc1nc(C(C)C)ncc1C(=O)N1CC[C@H](c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is TUJCMDDBBZQHDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12(2)18-21-10-17(13(3)22-18)19(24)23-9-8-14(11-23)15-6-4-5-7-16(15)20(25)26/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid?
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95716932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).