(1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

C19H22N2O2 — CID 99851894

IUPAC(1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESCc1coc(-c2cccc(N[C@@H]3[C@@H]4CCO[C@@H]4C34CCC4)c2)n1
InChIInChI=1S/C19H22N2O2/c1-12-11-23-18(20-12)13-4-2-5-14(10-13)21-16-15-6-9-22-17(15)19(16)7-3-8-19/h2,4-5,10-11,15-17,21H,3,6-9H2,1H3/t15-,16+,17-/m0/s1
InChIKeyYNAZOTTYJCTMPU-BBWFWOEESA-N
MW310.40 g/mol
LogP4.02
Rot. Bonds3

About (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

(1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (PubChem CID 99851894) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.

Molecular Properties

Compound Name(1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
PubChem CID99851894
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESCc1coc(-c2cccc(N[C@@H]3[C@@H]4CCO[C@@H]4C34CCC4)c2)n1
InChIInChI=1S/C19H22N2O2/c1-12-11-23-18(20-12)13-4-2-5-14(10-13)21-16-15-6-9-22-17(15)19(16)7-3-8-19/h2,4-5,10-11,15-17,21H,3,6-9H2,1H3/t15-,16+,17-/m0/s1
InChIKeyYNAZOTTYJCTMPU-BBWFWOEESA-N
XLogP4.02
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The IUPAC name of (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (CID 99851894) is (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.
What is the SMILES notation for (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The canonical SMILES for (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is Cc1coc(-c2cccc(N[C@@H]3[C@@H]4CCO[C@@H]4C34CCC4)c2)n1.
What is the InChIKey of (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The InChIKey is YNAZOTTYJCTMPU-BBWFWOEESA-N. The full InChI is InChI=1S/C19H22N2O2/c1-12-11-23-18(20-12)13-4-2-5-14(10-13)21-16-15-6-9-22-17(15)19(16)7-3-8-19/h2,4-5,10-11,15-17,21H,3,6-9H2,1H3/t15-,16+,17-/m0/s1.
What are the key properties of (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
(1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine has a molecular weight of 310.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is sourced from PubChem (CID 99851894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).