5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid

C20H27N3O4 — CID 122123684

IUPAC5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC[C@@H]2CC(=O)N(C)[C@H]2c2ccccc2)C1
InChIInChI=1S/C20H27N3O4/c1-13-8-16(19(25)26)12-23(11-13)20(27)21-10-15-9-17(24)22(2)18(15)14-6-4-3-5-7-14/h3-7,13,15-16,18H,8-12H2,1-2H3,(H,21,27)(H,25,26)/t13?,15-,16?,18-/m0/s1
InChIKeyAGKFGXYFWKCIMA-KQZOUJJXSA-N
MW373.45 g/mol
LogP1.96
Rot. Bonds4

About 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122123684) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122123684
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC[C@@H]2CC(=O)N(C)[C@H]2c2ccccc2)C1
InChIInChI=1S/C20H27N3O4/c1-13-8-16(19(25)26)12-23(11-13)20(27)21-10-15-9-17(24)22(2)18(15)14-6-4-3-5-7-14/h3-7,13,15-16,18H,8-12H2,1-2H3,(H,21,27)(H,25,26)/t13?,15-,16?,18-/m0/s1
InChIKeyAGKFGXYFWKCIMA-KQZOUJJXSA-N
XLogP1.96
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

5-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123957
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122513
5-methyl-1-[2-(N-methylanilino)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122122170
5-methyl-1-[(4-methylcyclohexyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122424
5-methyl-1-[(2-methyl-1,3-dihydroinden-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123345
1-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015491
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
5-methyl-1-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123107
1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123581
1-[3-(2-fluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123692

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid (CID 122123684) is 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NC[C@@H]2CC(=O)N(C)[C@H]2c2ccccc2)C1.
What is the InChIKey of 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is AGKFGXYFWKCIMA-KQZOUJJXSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-8-16(19(25)26)12-23(11-13)20(27)21-10-15-9-17(24)22(2)18(15)14-6-4-3-5-7-14/h3-7,13,15-16,18H,8-12H2,1-2H3,(H,21,27)(H,25,26)/t13?,15-,16?,18-/m0/s1.
What are the key properties of 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122123684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).