4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid

C22H21NO3 — CID 59180052

IUPAC4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)CCC2Cc1cccc(-c2ccc(CO)cc2)c1
InChIInChI=1S/C22H21NO3/c24-13-14-4-6-16(7-5-14)17-3-1-2-15(10-17)11-18-8-9-20-19(18)12-21(23-20)22(25)26/h1-7,10,12,18,23-24H,8-9,11,13H2,(H,25,26)
InChIKeyIKRGUMJYYZWYHP-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.14
Rot. Bonds5

About 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid

4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 59180052) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID59180052
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)CCC2Cc1cccc(-c2ccc(CO)cc2)c1
InChIInChI=1S/C22H21NO3/c24-13-14-4-6-16(7-5-14)17-3-1-2-15(10-17)11-18-8-9-20-19(18)12-21(23-20)22(25)26/h1-7,10,12,18,23-24H,8-9,11,13H2,(H,25,26)
InChIKeyIKRGUMJYYZWYHP-UHFFFAOYSA-N
XLogP4.14
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

(4-benzyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrol-2-yl)methanol
CID 123970032
3-amino-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 154960242
[3-[4-(hydroxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134200555
2-[3-[3-(hydroxymethyl)phenyl]phenyl]acetic acid
CID 1392506
2-[4-[3-(2,3-dihydro-1H-indol-2-ylmethyl)phenyl]phenyl]ethanol
CID 69178546
cyclobutylmethyl 3-amino-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137470985
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 162182546
5-[3-(2-hydroxyethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 168510098
6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid
CID 155969041
3-oxo-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylic acid
CID 154960197
[2-[4-(hydroxymethyl)phenyl]-5-phenylphenyl] 2-methylprop-2-enoate
CID 134198380
3-(hydroxymethyl)-5-phenylbenzoic acid;hydrochloride
CID 174615731

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid (CID 59180052) is 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c([nH]1)CCC2Cc1cccc(-c2ccc(CO)cc2)c1.
What is the InChIKey of 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is IKRGUMJYYZWYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c24-13-14-4-6-16(7-5-14)17-3-1-2-15(10-17)11-18-8-9-20-19(18)12-21(23-20)22(25)26/h1-7,10,12,18,23-24H,8-9,11,13H2,(H,25,26).
What are the key properties of 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59180052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).