tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate

C21H32N2O4 — CID 90335140

IUPACtert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)27-20(25)23-11-9-19(14-23)26-15-18(24)13-22-10-8-16-6-4-5-7-17(16)12-22/h4-7,18-19,24H,8-15H2,1-3H3
InChIKeyVGLIUVRLGNYGAG-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate (PubChem CID 90335140) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate
PubChem CID90335140
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)27-20(25)23-11-9-19(14-23)26-15-18(24)13-22-10-8-16-6-4-5-7-17(16)12-22/h4-7,18-19,24H,8-15H2,1-3H3
InChIKeyVGLIUVRLGNYGAG-UHFFFAOYSA-N
XLogP2.43
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335086
tert-Butyl 4-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate, AldrichCPR
CID 90335178
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)azetidine-1-carboxylate
CID 90335195
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate
CID 90335261
US11485731, Example 4D
CID 142428209
US11485731, Example 3D
CID 142428234
US11485731, Example 4G
CID 142428245
US11485731, Example 4P
CID 142428288
US11485731, Example 4F
CID 142428311
US11485731, Example 4H
CID 142428330
US11485731, Example 4E
CID 142428335
US11485731, Example 3B
CID 142428339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate (CID 90335140) is tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCC(O)CN2CCc3ccccc3C2)C1.
What is the InChIKey of tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate?
The InChIKey is VGLIUVRLGNYGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-21(2,3)27-20(25)23-11-9-19(14-23)26-15-18(24)13-22-10-8-16-6-4-5-7-17(16)12-22/h4-7,18-19,24H,8-15H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90335140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).