3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid

C20H26N2O5 — CID 120529097

IUPAC3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCCN(C(=O)COc3ccccc3)C2)C1
InChIInChI=1S/C20H26N2O5/c1-20(19(25)26)9-11-22(14-20)18(24)15-6-5-10-21(12-15)17(23)13-27-16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,25,26)
InChIKeyMJLHTGGUYXRXHH-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.63
Rot. Bonds5

About 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529097) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120529097
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCCN(C(=O)COc3ccccc3)C2)C1
InChIInChI=1S/C20H26N2O5/c1-20(19(25)26)9-11-22(14-20)18(24)15-6-5-10-21(12-15)17(23)13-27-16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,25,26)
InChIKeyMJLHTGGUYXRXHH-UHFFFAOYSA-N
XLogP1.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120528073
1-[3-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 139006517
1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119543096
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347
2-[3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119352027
3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119347944
N-(2-amino-2-methylpropyl)-1-(2-phenoxyacetyl)piperidine-3-carboxamide;hydrochloride
CID 119626264

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 120529097) is 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2CCCN(C(=O)COc3ccccc3)C2)C1.
What is the InChIKey of 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MJLHTGGUYXRXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-20(19(25)26)9-11-22(14-20)18(24)15-6-5-10-21(12-15)17(23)13-27-16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,25,26).
What are the key properties of 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).