1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one

C17H21NO — CID 102188894

IUPAC1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one
SMILESCC(C)[C@@H](C#Cc1ccccc1)N1CCC(=O)CC1
InChIInChI=1S/C17H21NO/c1-14(2)17(18-12-10-16(19)11-13-18)9-8-15-6-4-3-5-7-15/h3-7,14,17H,10-13H2,1-2H3/t17-/m1/s1
InChIKeyNXMVBRICEOEFJE-QGZVFWFLSA-N
MW255.36 g/mol
LogP2.73
Rot. Bonds2

About 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one

1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one (PubChem CID 102188894) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one
PubChem CID102188894
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one
SMILESCC(C)[C@@H](C#Cc1ccccc1)N1CCC(=O)CC1
InChIInChI=1S/C17H21NO/c1-14(2)17(18-12-10-16(19)11-13-18)9-8-15-6-4-3-5-7-15/h3-7,14,17H,10-13H2,1-2H3/t17-/m1/s1
InChIKeyNXMVBRICEOEFJE-QGZVFWFLSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one?
The IUPAC name of 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one (CID 102188894) is 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one.
What is the SMILES notation for 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one?
The canonical SMILES for 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one is CC(C)[C@@H](C#Cc1ccccc1)N1CCC(=O)CC1.
What is the InChIKey of 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one?
The InChIKey is NXMVBRICEOEFJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO/c1-14(2)17(18-12-10-16(19)11-13-18)9-8-15-6-4-3-5-7-15/h3-7,14,17H,10-13H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one?
1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one has a molecular weight of 255.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one is sourced from PubChem (CID 102188894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).