3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C18H25N3O3 — CID 122073838

IUPAC3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccccc2N2CCCCC2)C1
InChIInChI=1S/C18H25N3O3/c1-18(16(22)23)9-12-21(13-18)17(24)19-14-7-3-4-8-15(14)20-10-5-2-6-11-20/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,19,24)(H,22,23)
InChIKeyWKZXUVWOQLXRHT-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.01
Rot. Bonds3

About 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122073838) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122073838
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccccc2N2CCCCC2)C1
InChIInChI=1S/C18H25N3O3/c1-18(16(22)23)9-12-21(13-18)17(24)19-14-7-3-4-8-15(14)20-10-5-2-6-11-20/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,19,24)(H,22,23)
InChIKeyWKZXUVWOQLXRHT-UHFFFAOYSA-N
XLogP3.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
N-[2-(azepan-1-yl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 56794685
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075784
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079908
1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079995
3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075136
1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085016
1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087350
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
3-methyl-N-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 63141494
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122073838) is 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccccc2N2CCCCC2)C1.
What is the InChIKey of 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WKZXUVWOQLXRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(16(22)23)9-12-21(13-18)17(24)19-14-7-3-4-8-15(14)20-10-5-2-6-11-20/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122073838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).