3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one

C17H32N2O2 — CID 176580749

IUPAC3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCC(O[C@H]2CCN(C(C)C)C2)CC1
InChIInChI=1S/C17H32N2O2/c1-13(2)17(20)12-18-8-5-15(6-9-18)21-16-7-10-19(11-16)14(3)4/h13-16H,5-12H2,1-4H3/t16-/m0/s1
InChIKeyFLVNHCZXASVFRF-INIZCTEOSA-N
MW296.45 g/mol
LogP2.18
Rot. Bonds6

About 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one

3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one (PubChem CID 176580749) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one
PubChem CID176580749
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCC(O[C@H]2CCN(C(C)C)C2)CC1
InChIInChI=1S/C17H32N2O2/c1-13(2)17(20)12-18-8-5-15(6-9-18)21-16-7-10-19(11-16)14(3)4/h13-16H,5-12H2,1-4H3/t16-/m0/s1
InChIKeyFLVNHCZXASVFRF-INIZCTEOSA-N
XLogP2.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one (CID 176580749) is 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one is CC(C)C(=O)CN1CCC(O[C@H]2CCN(C(C)C)C2)CC1.
What is the InChIKey of 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one?
The InChIKey is FLVNHCZXASVFRF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-13(2)17(20)12-18-8-5-15(6-9-18)21-16-7-10-19(11-16)14(3)4/h13-16H,5-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one?
3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one has a molecular weight of 296.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one is sourced from PubChem (CID 176580749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).