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

C17H21NO3 — CID 139461899

IUPACmethyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CN2CC3(Cc4ccc(O)cc4C3)C2)CC1
InChIInChI=1S/C17H21NO3/c1-21-15(20)17(4-5-17)11-18-9-16(10-18)7-12-2-3-14(19)6-13(12)8-16/h2-3,6,19H,4-5,7-11H2,1H3
InChIKeyKNWDMHMMHZOHKG-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.75
Rot. Bonds3

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

methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate (PubChem CID 139461899) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate
PubChem CID139461899
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CN2CC3(Cc4ccc(O)cc4C3)C2)CC1
InChIInChI=1S/C17H21NO3/c1-21-15(20)17(4-5-17)11-18-9-16(10-18)7-12-2-3-14(19)6-13(12)8-16/h2-3,6,19H,4-5,7-11H2,1H3
InChIKeyKNWDMHMMHZOHKG-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate (CID 139461899) is methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate is COC(=O)C1(CN2CC3(Cc4ccc(O)cc4C3)C2)CC1.
What is the InChIKey of methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate?
The InChIKey is KNWDMHMMHZOHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-15(20)17(4-5-17)11-18-9-16(10-18)7-12-2-3-14(19)6-13(12)8-16/h2-3,6,19H,4-5,7-11H2,1H3.
What are the key properties of methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate?
methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-hydroxyspiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139461899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).