tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H27NO3 — CID 175456270

IUPACtert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)C[C@@H]1C(O)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-12(2)10-15-16(20)14-9-7-6-8-13(14)11-19(15)17(21)22-18(3,4)5/h6-9,12,15-16,20H,10-11H2,1-5H3/t15-,16?/m1/s1
InChIKeyHGQNOYQTLKUSFV-AAFJCEBUSA-N
MW305.42 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175456270) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175456270
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)C[C@@H]1C(O)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-12(2)10-15-16(20)14-9-7-6-8-13(14)11-19(15)17(21)22-18(3,4)5/h6-9,12,15-16,20H,10-11H2,1-5H3/t15-,16?/m1/s1
InChIKeyHGQNOYQTLKUSFV-AAFJCEBUSA-N
XLogP3.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456260
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 90880997
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 163342132

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175456270) is tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)C[C@@H]1C(O)c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HGQNOYQTLKUSFV-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12(2)10-15-16(20)14-9-7-6-8-13(14)11-19(15)17(21)22-18(3,4)5/h6-9,12,15-16,20H,10-11H2,1-5H3/t15-,16?/m1/s1.
What are the key properties of tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175456270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).