1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one

C9H17NO3 — CID 161005757

IUPAC1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one
SMILESN[C@@H]1CC[C@@H](C(=O)CCCO)OC1
InChIInChI=1S/C9H17NO3/c10-7-3-4-9(13-6-7)8(12)2-1-5-11/h7,9,11H,1-6,10H2/t7-,9+/m1/s1
InChIKeyGWGXCPKCRMFSNP-APPZFPTMSA-N
MW187.24 g/mol
LogP-0.17
Rot. Bonds4

About 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one

1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one (PubChem CID 161005757) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one
PubChem CID161005757
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one
SMILESN[C@@H]1CC[C@@H](C(=O)CCCO)OC1
InChIInChI=1S/C9H17NO3/c10-7-3-4-9(13-6-7)8(12)2-1-5-11/h7,9,11H,1-6,10H2/t7-,9+/m1/s1
InChIKeyGWGXCPKCRMFSNP-APPZFPTMSA-N
XLogP-0.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one?
The IUPAC name of 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one (CID 161005757) is 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one is N[C@@H]1CC[C@@H](C(=O)CCCO)OC1.
What is the InChIKey of 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one?
The InChIKey is GWGXCPKCRMFSNP-APPZFPTMSA-N. The full InChI is InChI=1S/C9H17NO3/c10-7-3-4-9(13-6-7)8(12)2-1-5-11/h7,9,11H,1-6,10H2/t7-,9+/m1/s1.
What are the key properties of 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one?
1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one has a molecular weight of 187.24 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-aminooxan-2-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 161005757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).