(3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol

C14H18N2O — CID 59131034

IUPAC(3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol
SMILES[C-]#[N+]c1ccc(C2(O)[C@H](C)CNC[C@@H]2C)cc1
InChIInChI=1S/C14H18N2O/c1-10-8-16-9-11(2)14(10,17)12-4-6-13(15-3)7-5-12/h4-7,10-11,16-17H,8-9H2,1-2H3/t10-,11+,14?
InChIKeyPEYWLEZTNJCNHS-BVUQATHDSA-N
MW230.31 g/mol
LogP2.30
Rot. Bonds1

About (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol

(3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol (PubChem CID 59131034) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol
PubChem CID59131034
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol
SMILES[C-]#[N+]c1ccc(C2(O)[C@H](C)CNC[C@@H]2C)cc1
InChIInChI=1S/C14H18N2O/c1-10-8-16-9-11(2)14(10,17)12-4-6-13(15-3)7-5-12/h4-7,10-11,16-17H,8-9H2,1-2H3/t10-,11+,14?
InChIKeyPEYWLEZTNJCNHS-BVUQATHDSA-N
XLogP2.30
TPSA36.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol?
The IUPAC name of (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol (CID 59131034) is (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol.
What is the SMILES notation for (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol?
The canonical SMILES for (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol is [C-]#[N+]c1ccc(C2(O)[C@H](C)CNC[C@@H]2C)cc1.
What is the InChIKey of (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol?
The InChIKey is PEYWLEZTNJCNHS-BVUQATHDSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-8-16-9-11(2)14(10,17)12-4-6-13(15-3)7-5-12/h4-7,10-11,16-17H,8-9H2,1-2H3/t10-,11+,14?.
What are the key properties of (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol?
(3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol has a molecular weight of 230.31 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-(4-isocyanophenyl)-3,5-dimethylpiperidin-4-ol is sourced from PubChem (CID 59131034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).