(2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone

C18H22N2O — CID 11414870

IUPAC(2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone
SMILESCn1cccc1C(=O)[C@H](c1ccccc1)N1CCCCC1
InChIInChI=1S/C18H22N2O/c1-19-12-8-11-16(19)18(21)17(15-9-4-2-5-10-15)20-13-6-3-7-14-20/h2,4-5,8-12,17H,3,6-7,13-14H2,1H3/t17-/m0/s1
InChIKeyJBCUNENIAGFXMM-KRWDZBQOSA-N
MW282.39 g/mol
LogP3.43
Rot. Bonds4

About (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone

(2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 11414870) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone
PubChem CID11414870
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone
SMILESCn1cccc1C(=O)[C@H](c1ccccc1)N1CCCCC1
InChIInChI=1S/C18H22N2O/c1-19-12-8-11-16(19)18(21)17(15-9-4-2-5-10-15)20-13-6-3-7-14-20/h2,4-5,8-12,17H,3,6-7,13-14H2,1H3/t17-/m0/s1
InChIKeyJBCUNENIAGFXMM-KRWDZBQOSA-N
XLogP3.43
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone?
The IUPAC name of (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone (CID 11414870) is (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone.
What is the SMILES notation for (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone?
The canonical SMILES for (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone is Cn1cccc1C(=O)[C@H](c1ccccc1)N1CCCCC1.
What is the InChIKey of (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone?
The InChIKey is JBCUNENIAGFXMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O/c1-19-12-8-11-16(19)18(21)17(15-9-4-2-5-10-15)20-13-6-3-7-14-20/h2,4-5,8-12,17H,3,6-7,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone?
(2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 282.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 11414870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).