(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine

C12H21N3O3 — CID 104901861

IUPAC(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCOC1(c2noc([C@@H](N)C(C)C)n2)CCOCC1
InChIInChI=1S/C12H21N3O3/c1-8(2)9(13)10-14-11(15-18-10)12(16-3)4-6-17-7-5-12/h8-9H,4-7,13H2,1-3H3/t9-/m0/s1
InChIKeySAXDCSYWLBKVGA-VIFPVBQESA-N
MW255.32 g/mol
LogP1.38
Rot. Bonds4

About (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine

(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 104901861) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID104901861
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCOC1(c2noc([C@@H](N)C(C)C)n2)CCOCC1
InChIInChI=1S/C12H21N3O3/c1-8(2)9(13)10-14-11(15-18-10)12(16-3)4-6-17-7-5-12/h8-9H,4-7,13H2,1-3H3/t9-/m0/s1
InChIKeySAXDCSYWLBKVGA-VIFPVBQESA-N
XLogP1.38
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 104901861) is (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is COC1(c2noc([C@@H](N)C(C)C)n2)CCOCC1.
What is the InChIKey of (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is SAXDCSYWLBKVGA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)9(13)10-14-11(15-18-10)12(16-3)4-6-17-7-5-12/h8-9H,4-7,13H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 255.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 104901861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).