1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid

C16H23NO3 — CID 43442169

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C)c(OCCCN2CCCC2C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-12-6-7-13(2)15(11-12)20-10-4-9-17-8-3-5-14(17)16(18)19/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,18,19)
InChIKeyLPPKMWDIIKZLOI-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds6

About 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid

1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 43442169) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
PubChem CID43442169
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C)c(OCCCN2CCCC2C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-12-6-7-13(2)15(11-12)20-10-4-9-17-8-3-5-14(17)16(18)19/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,18,19)
InChIKeyLPPKMWDIIKZLOI-UHFFFAOYSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75430248
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100
[(2R)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 62736389
[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 79028219
3-[1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 62466933
1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
CID 70325304
1-[1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 81490979
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
1-[3-(2-chlorophenoxy)propyl]piperidine-2-carboxylic acid
CID 82224108
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid (CID 43442169) is 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C)c(OCCCN2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LPPKMWDIIKZLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-6-7-13(2)15(11-12)20-10-4-9-17-8-3-5-14(17)16(18)19/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid?
1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43442169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).