(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine

C9H14N2O2 — CID 139599729

IUPAC(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine
SMILESCc1cc(C[C@@H]2COC[C@@H]2N)on1
InChIInChI=1S/C9H14N2O2/c1-6-2-8(13-11-6)3-7-4-12-5-9(7)10/h2,7,9H,3-5,10H2,1H3/t7-,9+/m1/s1
InChIKeyZTOGKNKUDLFMJE-APPZFPTMSA-N
MW182.22 g/mol
LogP0.50
Rot. Bonds2

About (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine

(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine (PubChem CID 139599729) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine
PubChem CID139599729
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine
SMILESCc1cc(C[C@@H]2COC[C@@H]2N)on1
InChIInChI=1S/C9H14N2O2/c1-6-2-8(13-11-6)3-7-4-12-5-9(7)10/h2,7,9H,3-5,10H2,1H3/t7-,9+/m1/s1
InChIKeyZTOGKNKUDLFMJE-APPZFPTMSA-N
XLogP0.50
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine?
The IUPAC name of (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine (CID 139599729) is (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine.
What is the SMILES notation for (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine?
The canonical SMILES for (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine is Cc1cc(C[C@@H]2COC[C@@H]2N)on1.
What is the InChIKey of (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine?
The InChIKey is ZTOGKNKUDLFMJE-APPZFPTMSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-2-8(13-11-6)3-7-4-12-5-9(7)10/h2,7,9H,3-5,10H2,1H3/t7-,9+/m1/s1.
What are the key properties of (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine?
(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine has a molecular weight of 182.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine is sourced from PubChem (CID 139599729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).