(4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine

C14H20N2O4S — CID 67177646

IUPAC(4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@H](C[C@H]1COC(N)=N1)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20N2O4S/c1-3-11(8-10-9-19-14(15)16-10)20-12-4-6-13(7-5-12)21(2,17)18/h4-7,10-11H,3,8-9H2,1-2H3,(H2,15,16)/t10-,11+/m0/s1
InChIKeySLLMDNVHUSIDMH-WDEREUQCSA-N
MW312.39 g/mol
LogP1.35
Rot. Bonds6

About (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67177646) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67177646
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@H](C[C@H]1COC(N)=N1)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20N2O4S/c1-3-11(8-10-9-19-14(15)16-10)20-12-4-6-13(7-5-12)21(2,17)18/h4-7,10-11H,3,8-9H2,1-2H3,(H2,15,16)/t10-,11+/m0/s1
InChIKeySLLMDNVHUSIDMH-WDEREUQCSA-N
XLogP1.35
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67177646) is (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine is CC[C@H](C[C@H]1COC(N)=N1)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is SLLMDNVHUSIDMH-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-11(8-10-9-19-14(15)16-10)20-12-4-6-13(7-5-12)21(2,17)18/h4-7,10-11H,3,8-9H2,1-2H3,(H2,15,16)/t10-,11+/m0/s1.
What are the key properties of (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 312.39 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67177646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).