(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile

C17H28N2O2 — CID 98131483

IUPAC(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile
SMILESCCCCCCCCCCC[C@H]1CC(=O)NC(=O)[C@H]1C#N
InChIInChI=1S/C17H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-16(20)19-17(21)15(14)13-18/h14-15H,2-12H2,1H3,(H,19,20,21)/t14-,15-/m0/s1
InChIKeyGOWVTRFLZJNOFW-GJZGRUSLSA-N
MW292.42 g/mol
LogP3.71
Rot. Bonds10

About (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile

(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile (PubChem CID 98131483) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile
PubChem CID98131483
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile
SMILESCCCCCCCCCCC[C@H]1CC(=O)NC(=O)[C@H]1C#N
InChIInChI=1S/C17H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-16(20)19-17(21)15(14)13-18/h14-15H,2-12H2,1H3,(H,19,20,21)/t14-,15-/m0/s1
InChIKeyGOWVTRFLZJNOFW-GJZGRUSLSA-N
XLogP3.71
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 141093259
3-heptadecan-3-ylpyrrolidine-2,5-dione
CID 69050802
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
3-undec-1-enylpyrrolidine-2,5-dione
CID 70619717
3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
CID 23513051
4-nonylpyrrolidin-2-one
CID 143116205
4-hexylpyrrolidin-2-one
CID 18921442
2-pentadecylcyclopropan-1-one
CID 70874004
3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione
CID 139407148
(2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate
CID 87968447
4-undecylcyclopentane-1,2-dione
CID 54303237

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile?
The IUPAC name of (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile (CID 98131483) is (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile.
What is the SMILES notation for (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile?
The canonical SMILES for (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile is CCCCCCCCCCC[C@H]1CC(=O)NC(=O)[C@H]1C#N.
What is the InChIKey of (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile?
The InChIKey is GOWVTRFLZJNOFW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-16(20)19-17(21)15(14)13-18/h14-15H,2-12H2,1H3,(H,19,20,21)/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile?
(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile has a molecular weight of 292.42 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile is sourced from PubChem (CID 98131483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).