2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C17H23NO3 — CID 102895250

IUPAC2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(O)(CN1CC2CCCC2C1C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(21,13-7-3-2-4-8-13)11-18-10-12-6-5-9-14(12)15(18)16(19)20/h2-4,7-8,12,14-15,21H,5-6,9-11H2,1H3,(H,19,20)
InChIKeyQMJODVAQKDRJQZ-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.08
Rot. Bonds4

About 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895250) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895250
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(O)(CN1CC2CCCC2C1C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(21,13-7-3-2-4-8-13)11-18-10-12-6-5-9-14(12)15(18)16(19)20/h2-4,7-8,12,14-15,21H,5-6,9-11H2,1H3,(H,19,20)
InChIKeyQMJODVAQKDRJQZ-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-[(2-ethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102896005
2-[(2-methylpropan-2-yl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 123523507
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895321
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895474
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895371
2-[(2,4-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895977
1-(2,3-dimethylpiperidin-1-yl)-2-phenylpropan-2-ol
CID 55068472
2-[2-(dimethylamino)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895091
1-[1-(2-hydroxy-2-phenylpropyl)piperidin-2-yl]ethanone
CID 63846895
2-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895082
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895283
2-[1-(2-hydroxy-2-phenylpropyl)piperidin-2-yl]acetic acid
CID 62373379

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895250) is 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(O)(CN1CC2CCCC2C1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is QMJODVAQKDRJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(21,13-7-3-2-4-8-13)11-18-10-12-6-5-9-14(12)15(18)16(19)20/h2-4,7-8,12,14-15,21H,5-6,9-11H2,1H3,(H,19,20).
What are the key properties of 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).