2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid

C16H19NO4 — CID 61398108

IUPAC2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
SMILESCN(C(=O)COc1cccc(CC(=O)O)c1)C1=CCCC1
InChIInChI=1S/C16H19NO4/c1-17(13-6-2-3-7-13)15(18)11-21-14-8-4-5-12(9-14)10-16(19)20/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,19,20)
InChIKeyULBHOLQIPZBCGD-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.22
Rot. Bonds6

About 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid

2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid (PubChem CID 61398108) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
PubChem CID61398108
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
SMILESCN(C(=O)COc1cccc(CC(=O)O)c1)C1=CCCC1
InChIInChI=1S/C16H19NO4/c1-17(13-6-2-3-7-13)15(18)11-21-14-8-4-5-12(9-14)10-16(19)20/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,19,20)
InChIKeyULBHOLQIPZBCGD-UHFFFAOYSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(aminomethyl)phenoxy]-N-(cyclopenten-1-yl)-N-methylacetamide
CID 106485021
4-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]-2-methylbenzoic acid
CID 107671136
2-[3-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
CID 61398190
N-(cyclopenten-1-yl)-N-methyl-2-[4-(methylaminomethyl)phenoxy]acetamide
CID 106486164
N-(cyclopenten-1-yl)-N-methyl-2-[4-(methylamino)phenoxy]acetamide
CID 54908869
N-(cyclohexen-1-yl)-N-methyl-2-phenylacetamide
CID 15816334
2-[[2-(3-ethylphenoxy)acetyl]-methylamino]acetic acid
CID 43092155
2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid
CID 143428588
2-[3-(aminomethyl)phenoxy]-N-methyl-N-phenylacetamide
CID 106485204
2-[3-(ethoxymethoxy)phenyl]acetic acid
CID 65364927
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
2-[3-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetic acid
CID 61398227

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid (CID 61398108) is 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid is CN(C(=O)COc1cccc(CC(=O)O)c1)C1=CCCC1.
What is the InChIKey of 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid?
The InChIKey is ULBHOLQIPZBCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17(13-6-2-3-7-13)15(18)11-21-14-8-4-5-12(9-14)10-16(19)20/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid?
2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid is sourced from PubChem (CID 61398108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).