4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one

C13H25NO2 — CID 170366270

IUPAC4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1CCCN(C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-11(2)14-7-4-5-13(9-14)10-16-8-6-12(3)15/h11,13H,4-10H2,1-3H3/t13-/m1/s1
InChIKeyQBZSPRAKTADZJO-CYBMUJFWSA-N
MW227.35 g/mol
LogP2.10
Rot. Bonds6

About 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one

4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one (PubChem CID 170366270) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one.

Molecular Properties

Compound Name4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one
PubChem CID170366270
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1CCCN(C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-11(2)14-7-4-5-13(9-14)10-16-8-6-12(3)15/h11,13H,4-10H2,1-3H3/t13-/m1/s1
InChIKeyQBZSPRAKTADZJO-CYBMUJFWSA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one?
The IUPAC name of 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one (CID 170366270) is 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one.
What is the SMILES notation for 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one?
The canonical SMILES for 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one is CC(=O)CCOC[C@@H]1CCCN(C(C)C)C1.
What is the InChIKey of 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one?
The InChIKey is QBZSPRAKTADZJO-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(2)14-7-4-5-13(9-14)10-16-8-6-12(3)15/h11,13H,4-10H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one?
4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one has a molecular weight of 227.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methoxy]butan-2-one is sourced from PubChem (CID 170366270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).