1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one

C19H29NO2 — CID 54301963

IUPAC1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C19H29NO2/c1-4-5-6-10-18(22)20-12-11-19(3,15(2)14-20)16-8-7-9-17(21)13-16/h7-9,13,15,21H,4-6,10-12,14H2,1-3H3/t15-,19-/m0/s1
InChIKeySEVWJCLHIPEPAL-KXBFYZLASA-N
MW303.45 g/mol
LogP4.10
Rot. Bonds5

About 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one

1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one (PubChem CID 54301963) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one
PubChem CID54301963
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C19H29NO2/c1-4-5-6-10-18(22)20-12-11-19(3,15(2)14-20)16-8-7-9-17(21)13-16/h7-9,13,15,21H,4-6,10-12,14H2,1-3H3/t15-,19-/m0/s1
InChIKeySEVWJCLHIPEPAL-KXBFYZLASA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one (CID 54301963) is 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one is CCCCCC(=O)N1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one?
The InChIKey is SEVWJCLHIPEPAL-KXBFYZLASA-N. The full InChI is InChI=1S/C19H29NO2/c1-4-5-6-10-18(22)20-12-11-19(3,15(2)14-20)16-8-7-9-17(21)13-16/h7-9,13,15,21H,4-6,10-12,14H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one?
1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one has a molecular weight of 303.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-1-one is sourced from PubChem (CID 54301963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).