3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid

C16H23NO4 — CID 20990596

IUPAC3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1OCCN1CCCC1
InChIInChI=1S/C16H23NO4/c1-20-14-6-4-13(5-7-16(18)19)12-15(14)21-11-10-17-8-2-3-9-17/h4,6,12H,2-3,5,7-11H2,1H3,(H,18,19)
InChIKeyDZKVIXDSVOGCKF-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.19
Rot. Bonds8

About 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid

3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid (PubChem CID 20990596) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
PubChem CID20990596
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1OCCN1CCCC1
InChIInChI=1S/C16H23NO4/c1-20-14-6-4-13(5-7-16(18)19)12-15(14)21-11-10-17-8-2-3-9-17/h4,6,12H,2-3,5,7-11H2,1H3,(H,18,19)
InChIKeyDZKVIXDSVOGCKF-UHFFFAOYSA-N
XLogP2.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]methanamine
CID 20987572
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944
1-[2-(4-benzyl-2-methoxyphenoxy)ethyl]pyrrolidine
CID 10638790
N-[[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 60881136
N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 92675634
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117473467
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]ethanamine
CID 22687397
1-[2-[2-methoxy-4-[(3S)-3-methyl-5-(4-methylphenyl)pentyl]phenoxy]ethyl]pyrrolidine
CID 148956256

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid (CID 20990596) is 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1OCCN1CCCC1.
What is the InChIKey of 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
The InChIKey is DZKVIXDSVOGCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-14-6-4-13(5-7-16(18)19)12-15(14)21-11-10-17-8-2-3-9-17/h4,6,12H,2-3,5,7-11H2,1H3,(H,18,19).
What are the key properties of 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 20990596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).