methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate

C17H21NO3 — CID 139461965

IUPACmethyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N2CC3(Cc4ccc(O)cc4C3)C2)C1
InChIInChI=1S/C17H21NO3/c1-21-16(20)12-4-14(5-12)18-9-17(10-18)7-11-2-3-15(19)6-13(11)8-17/h2-3,6,12,14,19H,4-5,7-10H2,1H3
InChIKeyRDKIXXXSQLXUOP-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.74
Rot. Bonds2

About methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate

methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate (PubChem CID 139461965) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate
PubChem CID139461965
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N2CC3(Cc4ccc(O)cc4C3)C2)C1
InChIInChI=1S/C17H21NO3/c1-21-16(20)12-4-14(5-12)18-9-17(10-18)7-11-2-3-15(19)6-13(11)8-17/h2-3,6,12,14,19H,4-5,7-10H2,1H3
InChIKeyRDKIXXXSQLXUOP-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate (CID 139461965) is methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate is COC(=O)C1CC(N2CC3(Cc4ccc(O)cc4C3)C2)C1.
What is the InChIKey of methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate?
The InChIKey is RDKIXXXSQLXUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-16(20)12-4-14(5-12)18-9-17(10-18)7-11-2-3-15(19)6-13(11)8-17/h2-3,6,12,14,19H,4-5,7-10H2,1H3.
What are the key properties of methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate?
methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 139461965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).