4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid

C17H19NO3 — CID 83210414

IUPAC4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc3c(c2)C(O)CCCC3)cc1
InChIInChI=1S/C17H19NO3/c19-16-4-2-1-3-14-10-18(11-15(14)16)9-12-5-7-13(8-6-12)17(20)21/h5-8,10-11,16,19H,1-4,9H2,(H,20,21)
InChIKeyYYERXTRUXKAUAY-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.99
Rot. Bonds3

About 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid

4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid (PubChem CID 83210414) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid
PubChem CID83210414
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc3c(c2)C(O)CCCC3)cc1
InChIInChI=1S/C17H19NO3/c19-16-4-2-1-3-14-10-18(11-15(14)16)9-12-5-7-13(8-6-12)17(20)21/h5-8,10-11,16,19H,1-4,9H2,(H,20,21)
InChIKeyYYERXTRUXKAUAY-UHFFFAOYSA-N
XLogP2.99
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid (CID 83210414) is 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2cc3c(c2)C(O)CCCC3)cc1.
What is the InChIKey of 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid?
The InChIKey is YYERXTRUXKAUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16-4-2-1-3-14-10-18(11-15(14)16)9-12-5-7-13(8-6-12)17(20)21/h5-8,10-11,16,19H,1-4,9H2,(H,20,21).
What are the key properties of 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid?
4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 83210414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).