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

C17H19F2NO5 — CID 90933767

IUPAC(3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(F)c(F)cc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
InChIInChI=1S/C17H19F2NO5/c18-12-5-11(16(21)22)15(6-13(12)19)25-10-2-1-8-7-20-14(17(23)24)4-9(8)3-10/h5-6,8-10,14,20H,1-4,7H2,(H,21,22)(H,23,24)/t8-,9-,10-,14-/m0/s1
InChIKeyJLTMNEVHHSKLHC-QSDJMHMYSA-N
MW355.34 g/mol
LogP2.27
Rot. Bonds4

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

(3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 90933767) has the molecular formula C17H19F2NO5 and a molecular weight of 355.34 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID90933767
Molecular FormulaC17H19F2NO5
Molecular Weight355.34 g/mol
Exact Mass355.12
IUPAC Name(3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(F)c(F)cc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1
InChIInChI=1S/C17H19F2NO5/c18-12-5-11(16(21)22)15(6-13(12)19)25-10-2-1-8-7-20-14(17(23)24)4-9(8)3-10/h5-6,8-10,14,20H,1-4,7H2,(H,21,22)(H,23,24)/t8-,9-,10-,14-/m0/s1
InChIKeyJLTMNEVHHSKLHC-QSDJMHMYSA-N
XLogP2.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 91492610
(3S,4aS,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 58845220
(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
(3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 72544191
6-[5-(4-methylphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 10113730
(3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 72544636
6-[5-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 68625841
(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 91310562
(3S,4aR,6S,8aR)-6-(2-carboxy-5-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 86604911
(2S,4S)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54194980
(3S,4aR,6S,8aR)-6-(3-carboxynaphthalen-2-yl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 86604905
(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238236

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 90933767) is (3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)c1cc(F)c(F)cc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@@H]2C1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is JLTMNEVHHSKLHC-QSDJMHMYSA-N. The full InChI is InChI=1S/C17H19F2NO5/c18-12-5-11(16(21)22)15(6-13(12)19)25-10-2-1-8-7-20-14(17(23)24)4-9(8)3-10/h5-6,8-10,14,20H,1-4,7H2,(H,21,22)(H,23,24)/t8-,9-,10-,14-/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 355.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-(2-carboxy-4,5-difluorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 90933767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).