2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile

C20H26N2O2 — CID 171147214

IUPAC2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCc1cccc(C[C@H]2CCN(C(=O)C(C#N)=CC(C)C)C[C@H]2O)c1
InChIInChI=1S/C20H26N2O2/c1-14(2)9-18(12-21)20(24)22-8-7-17(19(23)13-22)11-16-6-4-5-15(3)10-16/h4-6,9-10,14,17,19,23H,7-8,11,13H2,1-3H3/t17-,19-/m1/s1
InChIKeyHADINICATYFCNE-IEBWSBKVSA-N
MW326.44 g/mol
LogP2.85
Rot. Bonds4

About 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile

2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 171147214) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile
PubChem CID171147214
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCc1cccc(C[C@H]2CCN(C(=O)C(C#N)=CC(C)C)C[C@H]2O)c1
InChIInChI=1S/C20H26N2O2/c1-14(2)9-18(12-21)20(24)22-8-7-17(19(23)13-22)11-16-6-4-5-15(3)10-16/h4-6,9-10,14,17,19,23H,7-8,11,13H2,1-3H3/t17-,19-/m1/s1
InChIKeyHADINICATYFCNE-IEBWSBKVSA-N
XLogP2.85
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 125219843
(3S,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 97422444
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 125230007
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124795000
(E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
CID 154587140
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97422435
[(3R,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124794762
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422768
1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one
CID 102033569

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile?
The IUPAC name of 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 171147214) is 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile.
What is the SMILES notation for 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile?
The canonical SMILES for 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile is Cc1cccc(C[C@H]2CCN(C(=O)C(C#N)=CC(C)C)C[C@H]2O)c1.
What is the InChIKey of 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile?
The InChIKey is HADINICATYFCNE-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14(2)9-18(12-21)20(24)22-8-7-17(19(23)13-22)11-16-6-4-5-15(3)10-16/h4-6,9-10,14,17,19,23H,7-8,11,13H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile?
2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 326.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 171147214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).