1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone

C16H23NO — CID 10377227

IUPAC1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone
SMILESCCCN1CCC[C@@H](c2cccc(C(C)=O)c2)C1
InChIInChI=1S/C16H23NO/c1-3-9-17-10-5-8-16(12-17)15-7-4-6-14(11-15)13(2)18/h4,6-7,11,16H,3,5,8-10,12H2,1-2H3/t16-/m1/s1
InChIKeyBBRKEERFZOYHTK-MRXNPFEDSA-N
MW245.37 g/mol
LogP3.48
Rot. Bonds4

About 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone

1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone (PubChem CID 10377227) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone
PubChem CID10377227
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone
SMILESCCCN1CCC[C@@H](c2cccc(C(C)=O)c2)C1
InChIInChI=1S/C16H23NO/c1-3-9-17-10-5-8-16(12-17)15-7-4-6-14(11-15)13(2)18/h4,6-7,11,16H,3,5,8-10,12H2,1-2H3/t16-/m1/s1
InChIKeyBBRKEERFZOYHTK-MRXNPFEDSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone (CID 10377227) is 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone is CCCN1CCC[C@@H](c2cccc(C(C)=O)c2)C1.
What is the InChIKey of 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone?
The InChIKey is BBRKEERFZOYHTK-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-9-17-10-5-8-16(12-17)15-7-4-6-14(11-15)13(2)18/h4,6-7,11,16H,3,5,8-10,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone?
1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone has a molecular weight of 245.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-1-propylpiperidin-3-yl]phenyl]ethanone is sourced from PubChem (CID 10377227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).