2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid

C18H25NO2 — CID 102727074

IUPAC2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H25NO2/c20-18(21)12-15-7-1-2-8-16(15)13-19-11-5-9-14-6-3-4-10-17(14)19/h1-2,7-8,14,17H,3-6,9-13H2,(H,20,21)/t14-,17-/m1/s1
InChIKeyOVGOKNXTBOEHGA-RHSMWYFYSA-N
MW287.40 g/mol
LogP3.47
Rot. Bonds4

About 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid

2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid (PubChem CID 102727074) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
PubChem CID102727074
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H25NO2/c20-18(21)12-15-7-1-2-8-16(15)13-19-11-5-9-14-6-3-4-10-17(14)19/h1-2,7-8,14,17H,3-6,9-13H2,(H,20,21)/t14-,17-/m1/s1
InChIKeyOVGOKNXTBOEHGA-RHSMWYFYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid
CID 104824402
2-[2-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 115463132
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639561
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)furan-2-carboxylic acid
CID 43628352
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 82752108
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
CID 62613737
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730721
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid (CID 102727074) is 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is OVGOKNXTBOEHGA-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H25NO2/c20-18(21)12-15-7-1-2-8-16(15)13-19-11-5-9-14-6-3-4-10-17(14)19/h1-2,7-8,14,17H,3-6,9-13H2,(H,20,21)/t14-,17-/m1/s1.
What are the key properties of 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid?
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 287.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 102727074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).