1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H24N2O3 — CID 122001887

IUPAC1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1C(NC(=O)N1CCC(C(=O)O)C1)C(C)C
InChIInChI=1S/C17H24N2O3/c1-11(2)15(14-7-5-4-6-12(14)3)18-17(22)19-9-8-13(10-19)16(20)21/h4-7,11,13,15H,8-10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyNHKFIDNPJKSHKL-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.81
Rot. Bonds4

About 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122001887) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122001887
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1C(NC(=O)N1CCC(C(=O)O)C1)C(C)C
InChIInChI=1S/C17H24N2O3/c1-11(2)15(14-7-5-4-6-12(14)3)18-17(22)19-9-8-13(10-19)16(20)21/h4-7,11,13,15H,8-10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyNHKFIDNPJKSHKL-UHFFFAOYSA-N
XLogP2.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid
CID 122001930
3-(hydroxymethyl)-N-[2-methyl-1-(2-methylphenyl)propyl]piperidine-1-carboxamide
CID 111118185
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122013375
(3S)-1-[(3R)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134807
(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134805
4-N-[2-methyl-1-(2-methylphenyl)propyl]-1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 86939980
1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122012013
1-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 104829352
1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032946
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122009567

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122001887) is 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1C(NC(=O)N1CCC(C(=O)O)C1)C(C)C.
What is the InChIKey of 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NHKFIDNPJKSHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11(2)15(14-7-5-4-6-12(14)3)18-17(22)19-9-8-13(10-19)16(20)21/h4-7,11,13,15H,8-10H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122001887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).