(3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

C20H29FN2O3 — CID 175971200

IUPAC(3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNCc1ccccc1F
InChIInChI=1S/C20H29FN2O3/c21-18-8-4-3-6-15(18)10-22-11-17(24)13-23-12-16-7-2-1-5-14(16)9-19(23)20(25)26/h3-4,6,8,14,16-17,19,22,24H,1-2,5,7,9-13H2,(H,25,26)/t14-,16+,17+,19-/m0/s1
InChIKeyKTKIJFIAEYDSSN-WFEDQXDTSA-N
MW364.46 g/mol
LogP2.24
Rot. Bonds7

About (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

(3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 175971200) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID175971200
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name(3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNCc1ccccc1F
InChIInChI=1S/C20H29FN2O3/c21-18-8-4-3-6-15(18)10-22-11-17(24)13-23-12-16-7-2-1-5-14(16)9-19(23)20(25)26/h3-4,6,8,14,16-17,19,22,24H,1-2,5,7,9-13H2,(H,25,26)/t14-,16+,17+,19-/m0/s1
InChIKeyKTKIJFIAEYDSSN-WFEDQXDTSA-N
XLogP2.24
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 175971194
(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144172
3-[(2-fluorophenyl)methylamino]propane-1,2-diol
CID 56986233
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
1-[(2-fluorophenyl)methylamino]-3-pyrazol-1-ylpropan-2-ol
CID 60899710
methyl 5-[(2-fluorophenyl)methylamino]-4-hydroxypentanoate
CID 115123586
(2S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 129381448
(3R,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 101424805
1-[(2-fluorophenyl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60633099
1-[(2-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631775
(3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 170563724
1-[(2-fluorophenyl)methylamino]hex-5-en-2-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 175971200) is (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNCc1ccccc1F.
What is the InChIKey of (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KTKIJFIAEYDSSN-WFEDQXDTSA-N. The full InChI is InChI=1S/C20H29FN2O3/c21-18-8-4-3-6-15(18)10-22-11-17(24)13-23-12-16-7-2-1-5-14(16)9-19(23)20(25)26/h3-4,6,8,14,16-17,19,22,24H,1-2,5,7,9-13H2,(H,25,26)/t14-,16+,17+,19-/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
(3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 364.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R)-3-[(2-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 175971200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).