(1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine

C19H27NO3S — CID 124777223

IUPAC(1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
SMILESC[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H27NO3S/c1-13(14-5-7-15(8-6-14)24(2,21)22)20-17-16-9-12-23-18(16)19(17)10-3-4-11-19/h5-8,13,16-18,20H,3-4,9-12H2,1-2H3/t13-,16+,17+,18-/m0/s1
InChIKeySYSYBJAXTLVLNL-LIRZEXBASA-N
MW349.50 g/mol
LogP3.09
Rot. Bonds4

About (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine

(1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine (PubChem CID 124777223) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine.

Molecular Properties

Compound Name(1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
PubChem CID124777223
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name(1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
SMILESC[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H27NO3S/c1-13(14-5-7-15(8-6-14)24(2,21)22)20-17-16-9-12-23-18(16)19(17)10-3-4-11-19/h5-8,13,16-18,20H,3-4,9-12H2,1-2H3/t13-,16+,17+,18-/m0/s1
InChIKeySYSYBJAXTLVLNL-LIRZEXBASA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R,6R)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 124864909
2-cyclopropyl-N-[1-(4-methylsulfonylphenyl)ethyl]oxolan-3-amine
CID 103905754
N-[1-(4-methylsulfonylphenyl)ethyl]oxan-4-amine
CID 43609832
N-[1-(4-methylsulfonylphenyl)ethyl]cyclohexanamine
CID 43177189
7,7-dimethyl-N-[(1S)-1-phenylethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 81350612
3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]cyclohexan-1-amine
CID 43216334
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402479
1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931797
N-[2-methyl-1-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]propan-2-yl]methanesulfonamide
CID 124845844
trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 124782893
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
1-amino-N-[1-(4-methylsulfonylphenyl)ethyl]cyclobutane-1-carboxamide
CID 81172890

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The IUPAC name of (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine (CID 124777223) is (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine.
What is the SMILES notation for (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The canonical SMILES for (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine is C[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The InChIKey is SYSYBJAXTLVLNL-LIRZEXBASA-N. The full InChI is InChI=1S/C19H27NO3S/c1-13(14-5-7-15(8-6-14)24(2,21)22)20-17-16-9-12-23-18(16)19(17)10-3-4-11-19/h5-8,13,16-18,20H,3-4,9-12H2,1-2H3/t13-,16+,17+,18-/m0/s1.
What are the key properties of (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
(1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine has a molecular weight of 349.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine is sourced from PubChem (CID 124777223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).