2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile

C17H27N3O3 — CID 151984465

IUPAC2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1CO)N1CCOCC1
InChIInChI=1S/C17H27N3O3/c1-17(2,19-7-9-23-10-8-19)11-14(12-18)16(22)20-6-4-3-5-15(20)13-21/h11,15,21H,3-10,13H2,1-2H3/t15-/m1/s1
InChIKeyUDJGZYLOWDMGPV-OAHLLOKOSA-N
MW321.42 g/mol
LogP0.92
Rot. Bonds4

About 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile

2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (PubChem CID 151984465) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.

Molecular Properties

Compound Name2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
PubChem CID151984465
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1CO)N1CCOCC1
InChIInChI=1S/C17H27N3O3/c1-17(2,19-7-9-23-10-8-19)11-14(12-18)16(22)20-6-4-3-5-15(20)13-21/h11,15,21H,3-10,13H2,1-2H3/t15-/m1/s1
InChIKeyUDJGZYLOWDMGPV-OAHLLOKOSA-N
XLogP0.92
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 154639203
tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate
CID 155074010
(E)-4-methyl-4-piperazin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 129273118
(E)-2-[4-ethenyl-6-methyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 164531646
N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 134447421
(E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 86272177
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
CID 153277670
[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 147332243
(Z)-3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843865
[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 153277787
2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636535
[(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 175396731

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
The IUPAC name of 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (CID 151984465) is 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.
What is the SMILES notation for 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
The canonical SMILES for 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1CO)N1CCOCC1.
What is the InChIKey of 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
The InChIKey is UDJGZYLOWDMGPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,19-7-9-23-10-8-19)11-14(12-18)16(22)20-6-4-3-5-15(20)13-21/h11,15,21H,3-10,13H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile has a molecular weight of 321.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is sourced from PubChem (CID 151984465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).