4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid

C18H23NO4 — CID 89011951

IUPAC4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
SMILESC=C(C)c1ccccc1OCC1CCCN1C(=O)CCC(=O)O
InChIInChI=1S/C18H23NO4/c1-13(2)15-7-3-4-8-16(15)23-12-14-6-5-11-19(14)17(20)9-10-18(21)22/h3-4,7-8,14H,1,5-6,9-12H2,2H3,(H,21,22)
InChIKeyUCSULBCNUULEDK-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.95
Rot. Bonds7

About 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid

4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 89011951) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID89011951
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
SMILESC=C(C)c1ccccc1OCC1CCCN1C(=O)CCC(=O)O
InChIInChI=1S/C18H23NO4/c1-13(2)15-7-3-4-8-16(15)23-12-14-6-5-11-19(14)17(20)9-10-18(21)22/h3-4,7-8,14H,1,5-6,9-12H2,2H3,(H,21,22)
InChIKeyUCSULBCNUULEDK-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 22648416
3-[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 125148961
4-[(2S)-2-(methoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129359557
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 79028625
2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
CID 66746002
4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129323090
(2-ethoxy-2-oxoethyl) 2-(naphthalen-1-yloxymethyl)pyrrolidine-1-carboxylate
CID 151717163
(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 69082020
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine
CID 126490475

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid (CID 89011951) is 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid is C=C(C)c1ccccc1OCC1CCCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is UCSULBCNUULEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-13(2)15-7-3-4-8-16(15)23-12-14-6-5-11-19(14)17(20)9-10-18(21)22/h3-4,7-8,14H,1,5-6,9-12H2,2H3,(H,21,22).
What are the key properties of 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid?
4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 89011951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).