(1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

C18H23F2NO2 — CID 124735869

IUPAC(1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESCc1ccc(N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)cc1OCC(F)F
InChIInChI=1S/C18H23F2NO2/c1-11-3-4-12(9-14(11)23-10-15(19)20)21-16-13-5-8-22-17(13)18(16)6-2-7-18/h3-4,9,13,15-17,21H,2,5-8,10H2,1H3/t13-,16-,17-/m1/s1
InChIKeyNXEABVQFESFVSH-KBRIMQKVSA-N
MW323.38 g/mol
LogP4.01
Rot. Bonds5

About (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

(1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (PubChem CID 124735869) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.

Molecular Properties

Compound Name(1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
PubChem CID124735869
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Name(1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESCc1ccc(N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)cc1OCC(F)F
InChIInChI=1S/C18H23F2NO2/c1-11-3-4-12(9-14(11)23-10-15(19)20)21-16-13-5-8-22-17(13)18(16)6-2-7-18/h3-4,9,13,15-17,21H,2,5-8,10H2,1H3/t13-,16-,17-/m1/s1
InChIKeyNXEABVQFESFVSH-KBRIMQKVSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine with MolForge

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Related Compounds

3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline
CID 124628141
N-(4-methoxy-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863144
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393254
N-(4-fluoro-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862761
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403825
7-[[(1S,5S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 167755820
N-[1-(furan-2-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 86795758
N-propylspiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 115776639
(3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
CID 124845627
N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863597
2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine
CID 99777632
N-[3-(2,2-difluoroethoxy)-4-methylphenyl]piperidine-4-carboxamide
CID 119314646

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The IUPAC name of (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (CID 124735869) is (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.
What is the SMILES notation for (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The canonical SMILES for (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is Cc1ccc(N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)cc1OCC(F)F.
What is the InChIKey of (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The InChIKey is NXEABVQFESFVSH-KBRIMQKVSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-11-3-4-12(9-14(11)23-10-15(19)20)21-16-13-5-8-22-17(13)18(16)6-2-7-18/h3-4,9,13,15-17,21H,2,5-8,10H2,1H3/t13-,16-,17-/m1/s1.
What are the key properties of (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
(1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine has a molecular weight of 323.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is sourced from PubChem (CID 124735869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).