(1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

C18H25NO3S — CID 124739094

IUPAC(1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESC[C@H](CS(=O)(=O)c1ccccc1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2
InChIInChI=1S/C18H25NO3S/c1-13(12-23(20,21)14-6-3-2-4-7-14)19-16-15-8-11-22-17(15)18(16)9-5-10-18/h2-4,6-7,13,15-17,19H,5,8-12H2,1H3/t13-,15+,16-,17-/m1/s1
InChIKeySBXYNSDCHYSBPL-XLNGHYISSA-N
MW335.47 g/mol
LogP2.40
Rot. Bonds5

About (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

(1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (PubChem CID 124739094) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.

Molecular Properties

Compound Name(1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
PubChem CID124739094
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESC[C@H](CS(=O)(=O)c1ccccc1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2
InChIInChI=1S/C18H25NO3S/c1-13(12-23(20,21)14-6-3-2-4-7-14)19-16-15-8-11-22-17(15)18(16)9-5-10-18/h2-4,6-7,13,15-17,19H,5,8-12H2,1H3/t13-,15+,16-,17-/m1/s1
InChIKeySBXYNSDCHYSBPL-XLNGHYISSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine with MolForge

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Related Compounds

N-[rac-(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]hept-6-yl]-3-(phenylsulfonyl)propanamide
CID 91790801
N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine
CID 62717711
N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine
CID 62719747
7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862757
7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864488
3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine
CID 64865006
3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine
CID 65294566
1-[2-(Benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 71874156
N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide
CID 75472015
N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 75506828
N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 75516939
4-[2-(Spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide
CID 86782382

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The IUPAC name of (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (CID 124739094) is (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.
What is the SMILES notation for (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The canonical SMILES for (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is C[C@H](CS(=O)(=O)c1ccccc1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2.
What is the InChIKey of (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The InChIKey is SBXYNSDCHYSBPL-XLNGHYISSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13(12-23(20,21)14-6-3-2-4-7-14)19-16-15-8-11-22-17(15)18(16)9-5-10-18/h2-4,6-7,13,15-17,19H,5,8-12H2,1H3/t13-,15+,16-,17-/m1/s1.
What are the key properties of (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
(1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine has a molecular weight of 335.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-N-[(2R)-1-(benzenesulfonyl)propan-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is sourced from PubChem (CID 124739094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).