2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid

C14H15NO3 — CID 91256397

IUPAC2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid
SMILESO=C(O)COc1ccc2c(c1)C1C=CCC1CN2
InChIInChI=1S/C14H15NO3/c16-14(17)8-18-10-4-5-13-12(6-10)11-3-1-2-9(11)7-15-13/h1,3-6,9,11,15H,2,7-8H2,(H,16,17)
InChIKeyBNTYQAVGBVYNSH-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.24
Rot. Bonds3

About 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid

2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid (PubChem CID 91256397) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid.

Molecular Properties

Compound Name2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid
PubChem CID91256397
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid
SMILESO=C(O)COc1ccc2c(c1)C1C=CCC1CN2
InChIInChI=1S/C14H15NO3/c16-14(17)8-18-10-4-5-13-12(6-10)11-3-1-2-9(11)7-15-13/h1,3-6,9,11,15H,2,7-8H2,(H,16,17)
InChIKeyBNTYQAVGBVYNSH-UHFFFAOYSA-N
XLogP2.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 46891347
3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 90893298
8-(2-methoxyethoxy)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244281
(3aR,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7256263
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]acetic acid
CID 84675808
2-(7-chloronaphthalen-2-yl)oxyacetic acid
CID 154365176
2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid
CID 69228265
4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241778
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
(3aS,4S,9bR)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11861403
6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 13406815
4-naphthalen-1-yl-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239276

Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid?
The IUPAC name of 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid (CID 91256397) is 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid.
What is the SMILES notation for 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid?
The canonical SMILES for 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid is O=C(O)COc1ccc2c(c1)C1C=CCC1CN2.
What is the InChIKey of 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid?
The InChIKey is BNTYQAVGBVYNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-14(17)8-18-10-4-5-13-12(6-10)11-3-1-2-9(11)7-15-13/h1,3-6,9,11,15H,2,7-8H2,(H,16,17).
What are the key properties of 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid?
2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid has a molecular weight of 245.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid is sourced from PubChem (CID 91256397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).