trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine

C14H22N2O4S — CID 136585578

IUPACtrans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine
SMILESCS(=O)(=O)[C@@H]1CCCC[C@H]1NCc1noc2c1COCC2
InChIInChI=1S/C14H22N2O4S/c1-21(17,18)14-5-3-2-4-11(14)15-8-12-10-9-19-7-6-13(10)20-16-12/h11,14-15H,2-9H2,1H3/t11-,14-/m1/s1
InChIKeyNGAYZGGICADHKZ-BXUZGUMPSA-N
MW314.41 g/mol
LogP1.19
Rot. Bonds4

About trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine

trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine (PubChem CID 136585578) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine
PubChem CID136585578
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Nametrans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine
SMILESCS(=O)(=O)[C@@H]1CCCC[C@H]1NCc1noc2c1COCC2
InChIInChI=1S/C14H22N2O4S/c1-21(17,18)14-5-3-2-4-11(14)15-8-12-10-9-19-7-6-13(10)20-16-12/h11,14-15H,2-9H2,1H3/t11-,14-/m1/s1
InChIKeyNGAYZGGICADHKZ-BXUZGUMPSA-N
XLogP1.19
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine (CID 136585578) is trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine is CS(=O)(=O)[C@@H]1CCCC[C@H]1NCc1noc2c1COCC2.
What is the InChIKey of trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is NGAYZGGICADHKZ-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-21(17,18)14-5-3-2-4-11(14)15-8-12-10-9-19-7-6-13(10)20-16-12/h11,14-15H,2-9H2,1H3/t11-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine?
trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 314.41 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 136585578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).