4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid

C20H23NO3 — CID 170140068

IUPAC4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(C)n1C1C=CC(COCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C20H23NO3/c1-15-8-9-16(2)21(15)18-10-11-20(12-18,19(22)23)14-24-13-17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3,(H,22,23)
InChIKeyRZBYYVKSUNOPCZ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.89
Rot. Bonds6

About 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid

4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid (PubChem CID 170140068) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid
PubChem CID170140068
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(C)n1C1C=CC(COCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C20H23NO3/c1-15-8-9-16(2)21(15)18-10-11-20(12-18,19(22)23)14-24-13-17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3,(H,22,23)
InChIKeyRZBYYVKSUNOPCZ-UHFFFAOYSA-N
XLogP3.89
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 170140075
(1S)-4-(2,5-dimethylpyrrol-1-yl)-1-propan-2-ylcyclopent-2-ene-1-carboxylic acid
CID 58617122
1-(methylamino)-3-(phenylmethoxymethyl)cyclobutane-1-carboxylic acid
CID 58601842
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
[(1S,2S)-2-methyl-4,4-bis(phenylmethoxymethyl)cyclopentyl]methanol
CID 15473516
(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
CID 44607494
acetic acid;phenylmethoxymethylbenzene
CID 175214238
tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 72541885
[(1R,4S)-1-methyl-4-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene
CID 101105537
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid (CID 170140068) is 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid is Cc1ccc(C)n1C1C=CC(COCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is RZBYYVKSUNOPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15-8-9-16(2)21(15)18-10-11-20(12-18,19(22)23)14-24-13-17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3,(H,22,23).
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid?
4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-1-(phenylmethoxymethyl)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 170140068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).