2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid

C14H19NO3S — CID 138032676

IUPAC2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid
SMILESO=C(O)C(c1ccsc1)N1C[C@H]2CC[C@@H](O)C[C@H]2C1
InChIInChI=1S/C14H19NO3S/c16-12-2-1-9-6-15(7-11(9)5-12)13(14(17)18)10-3-4-19-8-10/h3-4,8-9,11-13,16H,1-2,5-7H2,(H,17,18)/t9-,11+,12-,13?/m1/s1
InChIKeyGVLRYTNDPCWATI-YNKRRKJSSA-N
MW281.38 g/mol
LogP1.97
Rot. Bonds3

About 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid

2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid (PubChem CID 138032676) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid
PubChem CID138032676
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid
SMILESO=C(O)C(c1ccsc1)N1C[C@H]2CC[C@@H](O)C[C@H]2C1
InChIInChI=1S/C14H19NO3S/c16-12-2-1-9-6-15(7-11(9)5-12)13(14(17)18)10-3-4-19-8-10/h3-4,8-9,11-13,16H,1-2,5-7H2,(H,17,18)/t9-,11+,12-,13?/m1/s1
InChIKeyGVLRYTNDPCWATI-YNKRRKJSSA-N
XLogP1.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid (CID 138032676) is 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid is O=C(O)C(c1ccsc1)N1C[C@H]2CC[C@@H](O)C[C@H]2C1.
What is the InChIKey of 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid?
The InChIKey is GVLRYTNDPCWATI-YNKRRKJSSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-12-2-1-9-6-15(7-11(9)5-12)13(14(17)18)10-3-4-19-8-10/h3-4,8-9,11-13,16H,1-2,5-7H2,(H,17,18)/t9-,11+,12-,13?/m1/s1.
What are the key properties of 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid?
2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid has a molecular weight of 281.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 138032676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).