5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid

C19H27NO4 — CID 163305071

IUPAC5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3ccc(OC)c(C(=O)O)c3)C[C@H]21
InChIInChI=1S/C19H27NO4/c1-3-19(23)8-4-5-14-11-20(12-16(14)19)10-13-6-7-17(24-2)15(9-13)18(21)22/h6-7,9,14,16,23H,3-5,8,10-12H2,1-2H3,(H,21,22)/t14-,16+,19-/m0/s1
InChIKeyCSZVVHFGOQKOGP-GMBSWORKSA-N
MW333.43 g/mol
LogP2.77
Rot. Bonds5

About 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid

5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid (PubChem CID 163305071) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid
PubChem CID163305071
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3ccc(OC)c(C(=O)O)c3)C[C@H]21
InChIInChI=1S/C19H27NO4/c1-3-19(23)8-4-5-14-11-20(12-16(14)19)10-13-6-7-17(24-2)15(9-13)18(21)22/h6-7,9,14,16,23H,3-5,8,10-12H2,1-2H3,(H,21,22)/t14-,16+,19-/m0/s1
InChIKeyCSZVVHFGOQKOGP-GMBSWORKSA-N
XLogP2.77
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

(3aR,4R,7aS)-2-[(3,4-dichlorophenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 166615148
(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135118471
(3aR,4R,7aS)-4-ethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135096750
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
(3aS,4S,7aR)-2-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163319130
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 171385032
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
CID 70752373
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
CID 135091856
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 91836844

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid (CID 163305071) is 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid is CC[C@]1(O)CCC[C@H]2CN(Cc3ccc(OC)c(C(=O)O)c3)C[C@H]21.
What is the InChIKey of 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is CSZVVHFGOQKOGP-GMBSWORKSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-19(23)8-4-5-14-11-20(12-16(14)19)10-13-6-7-17(24-2)15(9-13)18(21)22/h6-7,9,14,16,23H,3-5,8,10-12H2,1-2H3,(H,21,22)/t14-,16+,19-/m0/s1.
What are the key properties of 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid?
5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 163305071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).