3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid

C16H22N2O3 — CID 102781918

IUPAC3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCCCc2ccccc2)C1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-9-11-18(14(12)15(19)20)16(21)17-10-5-8-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyGUBUTINTHAZXTG-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.12
Rot. Bonds5

About 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid

3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 102781918) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID102781918
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCCCc2ccccc2)C1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-9-11-18(14(12)15(19)20)16(21)17-10-5-8-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyGUBUTINTHAZXTG-UHFFFAOYSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782438
1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782795
3-methyl-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782826
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965
1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782877
1-[(4-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781705
(2R,4R)-4-hydroxy-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 79000393
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
3-methyl-1-(4-propan-2-yloxybutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106004384
3-methyl-1-(2-thiophen-3-ylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071458
1-(hexylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071691
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 102781918) is 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)NCCCc2ccccc2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GUBUTINTHAZXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-9-11-18(14(12)15(19)20)16(21)17-10-5-8-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102781918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).