2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid

C16H21NO4 — CID 61372049

IUPAC2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid
SMILESCC(OCc1ccccc1)C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C16H21NO4/c1-12(21-11-13-6-3-2-4-7-13)16(20)17-9-5-8-14(17)10-15(18)19/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,19)
InChIKeyPVRKVGBBDXJULJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds6

About 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid

2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61372049) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61372049
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid
SMILESCC(OCc1ccccc1)C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C16H21NO4/c1-12(21-11-13-6-3-2-4-7-13)16(20)17-9-5-8-14(17)10-15(18)19/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,19)
InChIKeyPVRKVGBBDXJULJ-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
CID 86951239
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
1-(3-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43428067
2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 80549892
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43427969
(2R)-1-[2-[(3-methoxyphenyl)methoxy]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371716
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
2-[1-(1-phenylethylcarbamoyl)pyrrolidin-2-yl]acetic acid
CID 61370169
2-[(2S)-1-[(2S)-2-methylsulfanylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 129468360
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid (CID 61372049) is 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid is CC(OCc1ccccc1)C(=O)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is PVRKVGBBDXJULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(21-11-13-6-3-2-4-7-13)16(20)17-9-5-8-14(17)10-15(18)19/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61372049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).