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

C20H30N2O4 — CID 90335195

IUPACtert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)22-12-18(13-22)25-14-17(23)11-21-9-8-15-6-4-5-7-16(15)10-21/h4-7,17-18,23H,8-14H2,1-3H3
InChIKeyMHJKVZWCSQCFPR-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.04
Rot. Bonds5

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

tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate (PubChem CID 90335195) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate
PubChem CID90335195
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nametert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)22-12-18(13-22)25-14-17(23)11-21-9-8-15-6-4-5-7-16(15)10-21/h4-7,17-18,23H,8-14H2,1-3H3
InChIKeyMHJKVZWCSQCFPR-UHFFFAOYSA-N
XLogP2.04
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate (CID 90335195) is tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCC(O)CN2CCc3ccccc3C2)C1.
What is the InChIKey of tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate?
The InChIKey is MHJKVZWCSQCFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)22-12-18(13-22)25-14-17(23)11-21-9-8-15-6-4-5-7-16(15)10-21/h4-7,17-18,23H,8-14H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate?
tert-butyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]azetidine-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 2.04, 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]azetidine-1-carboxylate is sourced from PubChem (CID 90335195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).