(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H23NO4 — CID 124696669

IUPAC(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCCC(=O)N2CC[C@](C)(C(=O)O)C2)cc1C
InChIInChI=1S/C17H23NO4/c1-12-4-5-14(10-13(12)2)22-9-6-15(19)18-8-7-17(3,11-18)16(20)21/h4-5,10H,6-9,11H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyXFYLERSPNQBACY-KRWDZBQOSA-N
MW305.37 g/mol
LogP2.40
Rot. Bonds5

About (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124696669) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124696669
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCCC(=O)N2CC[C@](C)(C(=O)O)C2)cc1C
InChIInChI=1S/C17H23NO4/c1-12-4-5-14(10-13(12)2)22-9-6-15(19)18-8-7-17(3,11-18)16(20)21/h4-5,10H,6-9,11H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyXFYLERSPNQBACY-KRWDZBQOSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692495
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
(3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129369041
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256117
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62898366
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122016453
3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119257603
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124696669) is (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1ccc(OCCC(=O)N2CC[C@](C)(C(=O)O)C2)cc1C.
What is the InChIKey of (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XFYLERSPNQBACY-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-4-5-14(10-13(12)2)22-9-6-15(19)18-8-7-17(3,11-18)16(20)21/h4-5,10H,6-9,11H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124696669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).