1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid

C16H23NO3 — CID 122046366

IUPAC1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(C)CN2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-12(13-4-6-14(20-3)7-5-13)10-17-9-8-16(2,11-17)15(18)19/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeyUJGFCLWSBXYWPT-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046366) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046366
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(C)CN2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-12(13-4-6-14(20-3)7-5-13)10-17-9-8-16(2,11-17)15(18)19/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeyUJGFCLWSBXYWPT-UHFFFAOYSA-N
XLogP2.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
CID 122046240
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686852
[1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780941
(3R)-1-[(2R)-3-(4-methoxyphenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686578
1-(3-methoxy-2-methylpropyl)-3-methylpyrrolidine-3-carboxylic acid
CID 116503311
1-[1-(4-methoxyphenyl)propyl]-4-methylpiperidine-4-carboxylic acid
CID 65065150
1-[2-(4-methoxyphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257095
1-[2-(4-methoxyphenyl)propyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781971
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65064170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046366) is 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid is COc1ccc(C(C)CN2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UJGFCLWSBXYWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(13-4-6-14(20-3)7-5-13)10-17-9-8-16(2,11-17)15(18)19/h4-7,12H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).