1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C15H21NO3 — CID 65056024

IUPAC1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCCOc1cccc(CN2CCCC2C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-2-9-19-13-6-3-5-12(10-13)11-16-8-4-7-14(16)15(17)18/h3,5-6,10,14H,2,4,7-9,11H2,1H3,(H,17,18)
InChIKeyICUXSZLVDHBQDG-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.52
Rot. Bonds6

About 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 65056024) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID65056024
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCCOc1cccc(CN2CCCC2C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-2-9-19-13-6-3-5-12(10-13)11-16-8-4-7-14(16)15(17)18/h3,5-6,10,14H,2,4,7-9,11H2,1H3,(H,17,18)
InChIKeyICUXSZLVDHBQDG-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040326
1-[(3-cyclopentyloxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040362
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 91843758
N-methyl-1-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 91840346
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69172262
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 65056024) is 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCCOc1cccc(CN2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ICUXSZLVDHBQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-9-19-13-6-3-5-12(10-13)11-16-8-4-7-14(16)15(17)18/h3,5-6,10,14H,2,4,7-9,11H2,1H3,(H,17,18).
What are the key properties of 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65056024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).