(1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine

C18H26FNO3 — CID 124618603

IUPAC(1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine
SMILESCCO[C@@H]1C[C@H](NCc2ccc(OC)c(F)c2)C12CCOCC2
InChIInChI=1S/C18H26FNO3/c1-3-23-17-11-16(18(17)6-8-22-9-7-18)20-12-13-4-5-15(21-2)14(19)10-13/h4-5,10,16-17,20H,3,6-9,11-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyVRHJCCJTIIHROP-DLBZAZTESA-N
MW323.41 g/mol
LogP2.90
Rot. Bonds6

About (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine

(1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine (PubChem CID 124618603) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine.

Molecular Properties

Compound Name(1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine
PubChem CID124618603
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Name(1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine
SMILESCCO[C@@H]1C[C@H](NCc2ccc(OC)c(F)c2)C12CCOCC2
InChIInChI=1S/C18H26FNO3/c1-3-23-17-11-16(18(17)6-8-22-9-7-18)20-12-13-4-5-15(21-2)14(19)10-13/h4-5,10,16-17,20H,3,6-9,11-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyVRHJCCJTIIHROP-DLBZAZTESA-N
XLogP2.90
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine
CID 124618606
5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile
CID 122140204
3-ethoxy-N-[(3-methoxyphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65294565
3-ethoxy-N-[(4-methylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295035
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928791
3-[[[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]amino]methyl]phenol
CID 95971660
3-ethoxy-N-[(2-fluorophenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295573
3-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 64741608
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 65294569
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563685
(1S,3S)-3-ethoxy-N-(1,2-oxazol-5-ylmethyl)spiro[3.5]nonan-1-amine
CID 124680815
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
CID 95784357

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine?
The IUPAC name of (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine (CID 124618603) is (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine.
What is the SMILES notation for (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine?
The canonical SMILES for (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine is CCO[C@@H]1C[C@H](NCc2ccc(OC)c(F)c2)C12CCOCC2.
What is the InChIKey of (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine?
The InChIKey is VRHJCCJTIIHROP-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26FNO3/c1-3-23-17-11-16(18(17)6-8-22-9-7-18)20-12-13-4-5-15(21-2)14(19)10-13/h4-5,10,16-17,20H,3,6-9,11-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine?
(1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine has a molecular weight of 323.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine is sourced from PubChem (CID 124618603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).