(2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine

C19H28FN3O — CID 90127844

IUPAC(2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine
SMILESCc1ccc(F)c([C@H]2OC[C@H](N3CCC4CNCC4C3)C[C@@H]2N)c1
InChIInChI=1S/C19H28FN3O/c1-12-2-3-17(20)16(6-12)19-18(21)7-15(11-24-19)23-5-4-13-8-22-9-14(13)10-23/h2-3,6,13-15,18-19,22H,4-5,7-11,21H2,1H3/t13?,14?,15-,18+,19-/m1/s1
InChIKeyOKYTYMJLLMGMRK-HLJPGJHGSA-N
MW333.45 g/mol
LogP1.83
Rot. Bonds2

About (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine

(2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine (PubChem CID 90127844) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine
PubChem CID90127844
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name(2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine
SMILESCc1ccc(F)c([C@H]2OC[C@H](N3CCC4CNCC4C3)C[C@@H]2N)c1
InChIInChI=1S/C19H28FN3O/c1-12-2-3-17(20)16(6-12)19-18(21)7-15(11-24-19)23-5-4-13-8-22-9-14(13)10-23/h2-3,6,13-15,18-19,22H,4-5,7-11,21H2,1H3/t13?,14?,15-,18+,19-/m1/s1
InChIKeyOKYTYMJLLMGMRK-HLJPGJHGSA-N
XLogP1.83
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine (CID 90127844) is (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine is Cc1ccc(F)c([C@H]2OC[C@H](N3CCC4CNCC4C3)C[C@@H]2N)c1.
What is the InChIKey of (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine?
The InChIKey is OKYTYMJLLMGMRK-HLJPGJHGSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-12-2-3-17(20)16(6-12)19-18(21)7-15(11-24-19)23-5-4-13-8-22-9-14(13)10-23/h2-3,6,13-15,18-19,22H,4-5,7-11,21H2,1H3/t13?,14?,15-,18+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine?
(2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine has a molecular weight of 333.45 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-(2-fluoro-5-methylphenyl)oxan-3-amine is sourced from PubChem (CID 90127844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).