2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid

C20H27ClN2O5 — CID 172672856

IUPAC2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid
SMILESCO[C@@H]1C[C@H]2CN(Cc3cc(Cl)ccc3OCC(=O)O)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C20H27ClN2O5/c1-12(24)22-17-6-13-8-23(9-14(13)7-19(17)27-2)10-15-5-16(21)3-4-18(15)28-11-20(25)26/h3-5,13-14,17,19H,6-11H2,1-2H3,(H,22,24)(H,25,26)/t13-,14+,17-,19-/m1/s1
InChIKeyYWGQOJGCSOODIL-QOIYZWAUSA-N
MW410.90 g/mol
LogP2.16
Rot. Bonds7

About 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid

2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid (PubChem CID 172672856) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid
PubChem CID172672856
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Name2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid
SMILESCO[C@@H]1C[C@H]2CN(Cc3cc(Cl)ccc3OCC(=O)O)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C20H27ClN2O5/c1-12(24)22-17-6-13-8-23(9-14(13)7-19(17)27-2)10-15-5-16(21)3-4-18(15)28-11-20(25)26/h3-5,13-14,17,19H,6-11H2,1-2H3,(H,22,24)(H,25,26)/t13-,14+,17-,19-/m1/s1
InChIKeyYWGQOJGCSOODIL-QOIYZWAUSA-N
XLogP2.16
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-2-[(2,5-dichlorophenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663078
N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673327
2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 99933372
2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid
CID 77090451
2-[4-chloro-2-[[4-(methanesulfonamido)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 135107410
2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid
CID 74232928
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
CID 172911696
2-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]acetic acid
CID 102535926
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 135107899
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350386

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid (CID 172672856) is 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid is CO[C@@H]1C[C@H]2CN(Cc3cc(Cl)ccc3OCC(=O)O)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid?
The InChIKey is YWGQOJGCSOODIL-QOIYZWAUSA-N. The full InChI is InChI=1S/C20H27ClN2O5/c1-12(24)22-17-6-13-8-23(9-14(13)7-19(17)27-2)10-15-5-16(21)3-4-18(15)28-11-20(25)26/h3-5,13-14,17,19H,6-11H2,1-2H3,(H,22,24)(H,25,26)/t13-,14+,17-,19-/m1/s1.
What are the key properties of 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid?
2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid has a molecular weight of 410.90 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 172672856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).