(3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid

C19H24N2O4 — CID 94830850

IUPAC(3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C)c(N2C[C@@H](C(=O)N3CCC[C@@H](C(=O)O)C3)CC2=O)c1
InChIInChI=1S/C19H24N2O4/c1-12-5-6-13(2)16(8-12)21-11-15(9-17(21)22)18(23)20-7-3-4-14(10-20)19(24)25/h5-6,8,14-15H,3-4,7,9-11H2,1-2H3,(H,24,25)/t14-,15+/m1/s1
InChIKeyMQFSUSYNLVHVIV-CABCVRRESA-N
MW344.41 g/mol
LogP1.98
Rot. Bonds3

About (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid

(3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 94830850) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID94830850
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C)c(N2C[C@@H](C(=O)N3CCC[C@@H](C(=O)O)C3)CC2=O)c1
InChIInChI=1S/C19H24N2O4/c1-12-5-6-13(2)16(8-12)21-11-15(9-17(21)22)18(23)20-7-3-4-14(10-20)19(24)25/h5-6,8,14-15H,3-4,7,9-11H2,1-2H3,(H,24,25)/t14-,15+/m1/s1
InChIKeyMQFSUSYNLVHVIV-CABCVRRESA-N
XLogP1.98
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136562
(4R)-1-(2,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 26615613
1-(2,5-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17151870
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
1-(2,5-dimethylphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17151750
(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 125149004
1-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 46686770
(3R)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697224
(3S)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697232
1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 1241715

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (CID 94830850) is (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is Cc1ccc(C)c(N2C[C@@H](C(=O)N3CCC[C@@H](C(=O)O)C3)CC2=O)c1.
What is the InChIKey of (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is MQFSUSYNLVHVIV-CABCVRRESA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12-5-6-13(2)16(8-12)21-11-15(9-17(21)22)18(23)20-7-3-4-14(10-20)19(24)25/h5-6,8,14-15H,3-4,7,9-11H2,1-2H3,(H,24,25)/t14-,15+/m1/s1.
What are the key properties of (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
(3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 94830850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).