(1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine

C17H24FNO3S — CID 124616450

IUPAC(1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine
SMILESCCO[C@@H]1C[C@@H](Nc2ccc(CS(C)(=O)=O)c(F)c2)C12CCC2
InChIInChI=1S/C17H24FNO3S/c1-3-22-16-10-15(17(16)7-4-8-17)19-13-6-5-12(14(18)9-13)11-23(2,20)21/h5-6,9,15-16,19H,3-4,7-8,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyRADLAPPTAFDMMD-HZPDHXFCSA-N
MW341.45 g/mol
LogP3.13
Rot. Bonds6

About (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine

(1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine (PubChem CID 124616450) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name(1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine
PubChem CID124616450
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Name(1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine
SMILESCCO[C@@H]1C[C@@H](Nc2ccc(CS(C)(=O)=O)c(F)c2)C12CCC2
InChIInChI=1S/C17H24FNO3S/c1-3-22-16-10-15(17(16)7-4-8-17)19-13-6-5-12(14(18)9-13)11-23(2,20)21/h5-6,9,15-16,19H,3-4,7-8,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyRADLAPPTAFDMMD-HZPDHXFCSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2-fluoro-4-methylaniline
CID 64850976
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline
CID 64851332
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-3-fluoro-4-methylaniline
CID 64852140
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-fluoro-4-methylaniline
CID 64852281
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
CID 64853264
3-ethoxy-N-(3-fluoro-4-methylphenyl)spiro[3.4]octan-1-amine
CID 64862699
3-ethoxy-N-(2-fluoro-4-methylphenyl)spiro[3.4]octan-1-amine
CID 64863472
N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-fluoro-4-methylaniline
CID 65167614
N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-fluoro-4-methylaniline
CID 65168034
3-ethoxy-N-(3-fluoro-2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65294378
3-ethoxy-N-(4-fluoro-3-methylphenyl)spiro[3.3]heptan-1-amine
CID 65294722
3-ethoxy-N-(3-fluoro-4-methylphenyl)spiro[3.3]heptan-1-amine
CID 65294935

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine?
The IUPAC name of (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine (CID 124616450) is (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine.
What is the SMILES notation for (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine?
The canonical SMILES for (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine is CCO[C@@H]1C[C@@H](Nc2ccc(CS(C)(=O)=O)c(F)c2)C12CCC2.
What is the InChIKey of (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine?
The InChIKey is RADLAPPTAFDMMD-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-3-22-16-10-15(17(16)7-4-8-17)19-13-6-5-12(14(18)9-13)11-23(2,20)21/h5-6,9,15-16,19H,3-4,7-8,10-11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine?
(1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine has a molecular weight of 341.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-ethoxy-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3.3]heptan-1-amine is sourced from PubChem (CID 124616450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).