1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

C20H28N2O3 — CID 119356295

IUPAC1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C(=O)N1CCCC1C(=O)O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H28N2O3/c1-15(19(23)22-11-5-8-18(22)20(24)25)21-12-9-17(10-13-21)14-16-6-3-2-4-7-16/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,24,25)
InChIKeyUSTPGPFKULMKCO-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.41
Rot. Bonds5

About 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356295) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119356295
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C(=O)N1CCCC1C(=O)O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H28N2O3/c1-15(19(23)22-11-5-8-18(22)20(24)25)21-12-9-17(10-13-21)14-16-6-3-2-4-7-16/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,24,25)
InChIKeyUSTPGPFKULMKCO-UHFFFAOYSA-N
XLogP2.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
CID 13345092
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
1-[2-(4-benzylpiperidin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119349611
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396797
(2S)-2-(4-benzylpiperidin-1-yl)-N-ethylpropanamide
CID 93328769
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
CID 136524901
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540343
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 119356295) is 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is CC(C(=O)N1CCCC1C(=O)O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is USTPGPFKULMKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15(19(23)22-11-5-8-18(22)20(24)25)21-12-9-17(10-13-21)14-16-6-3-2-4-7-16/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,24,25).
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).