(4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane

C18H26FNO2 — CID 97375127

IUPAC(4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane
SMILESCCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C18H26FNO2/c1-2-21-13-16-4-3-9-18(16)14-20(10-11-22-18)12-15-5-7-17(19)8-6-15/h5-8,16H,2-4,9-14H2,1H3/t16-,18+/m0/s1
InChIKeyMGLCCVGHIGUBDL-FUHWJXTLSA-N
MW307.41 g/mol
LogP3.23
Rot. Bonds5

About (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane

(4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane (PubChem CID 97375127) has the molecular formula C18H26FNO2 and a molecular weight of 307.41 g/mol. Its IUPAC name is (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane
PubChem CID97375127
Molecular FormulaC18H26FNO2
Molecular Weight307.41 g/mol
Exact Mass307.19
IUPAC Name(4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane
SMILESCCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C18H26FNO2/c1-2-21-13-16-4-3-9-18(16)14-20(10-11-22-18)12-15-5-7-17(19)8-6-15/h5-8,16H,2-4,9-14H2,1H3/t16-,18+/m0/s1
InChIKeyMGLCCVGHIGUBDL-FUHWJXTLSA-N
XLogP3.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane (CID 97375127) is (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane is CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(F)cc1)CCO2.
What is the InChIKey of (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is MGLCCVGHIGUBDL-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H26FNO2/c1-2-21-13-16-4-3-9-18(16)14-20(10-11-22-18)12-15-5-7-17(19)8-6-15/h5-8,16H,2-4,9-14H2,1H3/t16-,18+/m0/s1.
What are the key properties of (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane?
(4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 307.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97375127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).