1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine

C20H28FNO2 — CID 11702736

IUPAC1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine
SMILESCOc1c(F)ccc2c1C1(CCC(CN3CCCC3)O1)C(C)(C)C2
InChIInChI=1S/C20H28FNO2/c1-19(2)12-14-6-7-16(21)18(23-3)17(14)20(19)9-8-15(24-20)13-22-10-4-5-11-22/h6-7,15H,4-5,8-13H2,1-3H3
InChIKeyHUMIBJPIPKDSJB-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.89
Rot. Bonds3

About 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine

1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine (PubChem CID 11702736) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine
PubChem CID11702736
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC Name1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine
SMILESCOc1c(F)ccc2c1C1(CCC(CN3CCCC3)O1)C(C)(C)C2
InChIInChI=1S/C20H28FNO2/c1-19(2)12-14-6-7-16(21)18(23-3)17(14)20(19)9-8-15(24-20)13-22-10-4-5-11-22/h6-7,15H,4-5,8-13H2,1-3H3
InChIKeyHUMIBJPIPKDSJB-UHFFFAOYSA-N
XLogP3.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine?
The IUPAC name of 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine (CID 11702736) is 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine?
The canonical SMILES for 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine is COc1c(F)ccc2c1C1(CCC(CN3CCCC3)O1)C(C)(C)C2.
What is the InChIKey of 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine?
The InChIKey is HUMIBJPIPKDSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO2/c1-19(2)12-14-6-7-16(21)18(23-3)17(14)20(19)9-8-15(24-20)13-22-10-4-5-11-22/h6-7,15H,4-5,8-13H2,1-3H3.
What are the key properties of 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine?
1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine has a molecular weight of 333.45 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-4-methoxy-2,2-dimethylspiro[1H-indene-3,5'-oxolane]-2'-yl)methyl]pyrrolidine is sourced from PubChem (CID 11702736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).