[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone

C19H24N2O2 — CID 56758126

IUPAC[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
SMILESCC[C@H]1CN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC[C@@]1(C)O
InChIInChI=1S/C19H24N2O2/c1-3-15-13-21(12-11-19(15,2)23)18(22)17-10-9-16(20-17)14-7-5-4-6-8-14/h4-10,15,20,23H,3,11-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyILNRYEDGBWTAEM-HNAYVOBHSA-N
MW312.41 g/mol
LogP3.30
Rot. Bonds3

About [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone

[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone (PubChem CID 56758126) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
PubChem CID56758126
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
SMILESCC[C@H]1CN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC[C@@]1(C)O
InChIInChI=1S/C19H24N2O2/c1-3-15-13-21(12-11-19(15,2)23)18(22)17-10-9-16(20-17)14-7-5-4-6-8-14/h4-10,15,20,23H,3,11-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyILNRYEDGBWTAEM-HNAYVOBHSA-N
XLogP3.30
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone (CID 56758126) is [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone is CC[C@H]1CN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC[C@@]1(C)O.
What is the InChIKey of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The InChIKey is ILNRYEDGBWTAEM-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-3-15-13-21(12-11-19(15,2)23)18(22)17-10-9-16(20-17)14-7-5-4-6-8-14/h4-10,15,20,23H,3,11-13H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone has a molecular weight of 312.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 56758126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).