1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C17H23NO4 — CID 119356227

IUPAC1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1CC(C)CC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H23NO4/c1-12(10-13-6-3-4-8-15(13)22-2)11-16(19)18-9-5-7-14(18)17(20)21/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3,(H,20,21)
InChIKeyBRKHPFDCHMHKGZ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.34
Rot. Bonds6

About 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356227) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119356227
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1CC(C)CC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H23NO4/c1-12(10-13-6-3-4-8-15(13)22-2)11-16(19)18-9-5-7-14(18)17(20)21/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3,(H,20,21)
InChIKeyBRKHPFDCHMHKGZ-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(4-methoxyphenyl)propanoic Acid
CID 3394278
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (E)-3-(2,5-dimethoxy-phenyl)-allyl ester
CID 21027754
(S)-3-(2''-Methoxy-biphenyl-4-yl)-2-[(pyrrolidine-1-carbonyl)-amino]-propionic acid
CID 9799402
(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 10466593
(S)-3-(2''-Methoxy-biphenyl-4-yl)-2-[((S)-pyrrolidine-2-carbonyl)-amino]-propionic acid
CID 20687535
(2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44307968
(2S,3S,4S)-3-Carboxymethyl-4-[1-(3-methoxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10614515
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-methoxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10804508
(S)-2-(Cyclopentanecarbonyl-amino)-3-(2''-methoxy-biphenyl-4-yl)-propionic acid
CID 44284016
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid
CID 44284103
Benzyl 1-acetyl-2-(4-methoxybenzyl)pyrrolidine-2-carboxylate
CID 46884616
Benzyl 1-acetyl-2-(4-methoxy-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884701

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 119356227) is 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is COc1ccccc1CC(C)CC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BRKHPFDCHMHKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(10-13-6-3-4-8-15(13)22-2)11-16(19)18-9-5-7-14(18)17(20)21/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3,(H,20,21).
What are the key properties of 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).