(3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C17H20FNO5 — CID 72546528

IUPAC(3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(F)cccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C17H20FNO5/c18-12-2-1-3-14(15(12)17(22)23)24-11-5-4-9-8-19-13(16(20)21)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,20,21)(H,22,23)/t9-,10+,11-,13-/m0/s1
InChIKeyFJRZUGBWWPTLSK-NOHGZBONSA-N
MW337.35 g/mol
LogP2.13
Rot. Bonds4

About (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 72546528) has the molecular formula C17H20FNO5 and a molecular weight of 337.35 g/mol. Its IUPAC name is (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID72546528
Molecular FormulaC17H20FNO5
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Name(3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(F)cccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C17H20FNO5/c18-12-2-1-3-14(15(12)17(22)23)24-11-5-4-9-8-19-13(16(20)21)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,20,21)(H,22,23)/t9-,10+,11-,13-/m0/s1
InChIKeyFJRZUGBWWPTLSK-NOHGZBONSA-N
XLogP2.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 72546528) is (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)c1c(F)cccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1.
What is the InChIKey of (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is FJRZUGBWWPTLSK-NOHGZBONSA-N. The full InChI is InChI=1S/C17H20FNO5/c18-12-2-1-3-14(15(12)17(22)23)24-11-5-4-9-8-19-13(16(20)21)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,20,21)(H,22,23)/t9-,10+,11-,13-/m0/s1.
What are the key properties of (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6S,8aR)-6-(2-carboxy-3-fluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 72546528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).