tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H23F3N2O3 — CID 130429483

IUPACtert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C(F)(F)F)ccc2C[C@H]1[C@H](O)CN
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(24)22-9-11-6-12(17(18,19)20)5-4-10(11)7-13(22)14(23)8-21/h4-6,13-14,23H,7-9,21H2,1-3H3/t13-,14+/m0/s1
InChIKeyQVWDTYLKWQKKLN-UONOGXRCSA-N
MW360.38 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 130429483) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID130429483
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Nametert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C(F)(F)F)ccc2C[C@H]1[C@H](O)CN
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(24)22-9-11-6-12(17(18,19)20)5-4-10(11)7-13(22)14(23)8-21/h4-6,13-14,23H,7-9,21H2,1-3H3/t13-,14+/m0/s1
InChIKeyQVWDTYLKWQKKLN-UONOGXRCSA-N
XLogP2.69
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130406026
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016219
tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594
tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 154450579
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130405946
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate
CID 178181198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 130429483) is tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(C(F)(F)F)ccc2C[C@H]1[C@H](O)CN.
What is the InChIKey of tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QVWDTYLKWQKKLN-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(24)22-9-11-6-12(17(18,19)20)5-4-10(11)7-13(22)14(23)8-21/h4-6,13-14,23H,7-9,21H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 130429483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).