(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid

C17H23NO4 — CID 124691378

IUPAC(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](CCOc1ccccc1)C(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C17H23NO4/c1-13(8-11-22-14-6-4-3-5-7-14)15(19)18-10-9-17(2,12-18)16(20)21/h3-7,13H,8-12H2,1-2H3,(H,20,21)/t13-,17-/m1/s1
InChIKeyAKNVMIHFZYSOGN-CXAGYDPISA-N
MW305.37 g/mol
LogP2.41
Rot. Bonds6

About (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid

(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124691378) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124691378
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](CCOc1ccccc1)C(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C17H23NO4/c1-13(8-11-22-14-6-4-3-5-7-14)15(19)18-10-9-17(2,12-18)16(20)21/h3-7,13H,8-12H2,1-2H3,(H,20,21)/t13-,17-/m1/s1
InChIKeyAKNVMIHFZYSOGN-CXAGYDPISA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-1-[(2S)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124693554
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
3-methyl-1-(2-phenoxy-2-phenylacetyl)pyrrolidine-3-carboxylic acid
CID 119256533
(3R)-1-[(2R)-3-(4-methoxyphenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686578
2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride
CID 119580316
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 119413028
1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256443
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696026
3-methyl-1-(2-methyl-3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119257607
(3R)-3-methyl-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124693497
1-[2-(3-fluorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146213

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid (CID 124691378) is (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid is C[C@H](CCOc1ccccc1)C(=O)N1CC[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AKNVMIHFZYSOGN-CXAGYDPISA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(8-11-22-14-6-4-3-5-7-14)15(19)18-10-9-17(2,12-18)16(20)21/h3-7,13H,8-12H2,1-2H3,(H,20,21)/t13-,17-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid?
(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124691378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).