2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine

C20H31FN2O2 — CID 124805571

IUPAC2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C20H31FN2O2/c1-22(2)10-12-24-15-18-4-3-9-20(18)16-23(11-13-25-20)14-17-5-7-19(21)8-6-17/h5-8,18H,3-4,9-16H2,1-2H3/t18-,20+/m0/s1
InChIKeyLIMNBEMZWAKRBL-AZUAARDMSA-N
MW350.48 g/mol
LogP2.78
Rot. Bonds7

About 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine

2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine (PubChem CID 124805571) has the molecular formula C20H31FN2O2 and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine
PubChem CID124805571
Molecular FormulaC20H31FN2O2
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Name2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C20H31FN2O2/c1-22(2)10-12-24-15-18-4-3-9-20(18)16-23(11-13-25-20)14-17-5-7-19(21)8-6-17/h5-8,18H,3-4,9-16H2,1-2H3/t18-,20+/m0/s1
InChIKeyLIMNBEMZWAKRBL-AZUAARDMSA-N
XLogP2.78
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Fluoro-4-(N-morpholinomethyl)phenylboronic acid, pinacol ester
CID 43811063
(4S,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97386025
(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451729
(4R,5R)-N-benzyl-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 98776863
(5S,6S)-8-[(4-fluorophenyl)methyl]-6-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 110156017
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118746817
1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(3-fluorobenzyl)piperazine
CID 56882875
(4S,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021754
(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127022956
4-[(3-Fluorophenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 134077464
4-(2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine
CID 53217280
4-(3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine
CID 53217312

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine (CID 124805571) is 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine is CN(C)CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(F)cc1)CCO2.
What is the InChIKey of 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine?
The InChIKey is LIMNBEMZWAKRBL-AZUAARDMSA-N. The full InChI is InChI=1S/C20H31FN2O2/c1-22(2)10-12-24-15-18-4-3-9-20(18)16-23(11-13-25-20)14-17-5-7-19(21)8-6-17/h5-8,18H,3-4,9-16H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine?
2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine has a molecular weight of 350.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 124805571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).