tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate

C18H26N2O3 — CID 67537517

IUPACtert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(N2CCc3ccccc3C2)C1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-11-15(16(21)12-20)19-9-8-13-6-4-5-7-14(13)10-19/h4-7,15-16,21H,8-12H2,1-3H3
InChIKeyYISZOYAPZLESSL-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 67537517) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID67537517
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(N2CCc3ccccc3C2)C1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-11-15(16(21)12-20)19-9-8-13-6-4-5-7-14(13)10-19/h4-7,15-16,21H,8-12H2,1-3H3
InChIKeyYISZOYAPZLESSL-UHFFFAOYSA-N
XLogP2.02
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
CID 168859638
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 162745141
tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate
CID 163807707
tert-butyl (3R,4R)-3-(3-fluoroazetidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846452
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 110108611
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110108612
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 110108615
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate (CID 67537517) is tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(N2CCc3ccccc3C2)C1.
What is the InChIKey of tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YISZOYAPZLESSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-11-15(16(21)12-20)19-9-8-13-6-4-5-7-14(13)10-19/h4-7,15-16,21H,8-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67537517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).