(5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile

C16H18N2O2 — CID 91296712

IUPAC(5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile
SMILESCCC(C)[C@H]1C(=O)C(C#N)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-3-11(2)14-15(19)13(9-17)16(20)18(14)10-12-7-5-4-6-8-12/h4-8,11,13-14H,3,10H2,1-2H3/t11?,13?,14-/m0/s1
InChIKeyGGPZMTCVFAGOSD-UBHUBRDASA-N
MW270.33 g/mol
LogP2.15
Rot. Bonds4

About (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile

(5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile (PubChem CID 91296712) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile
PubChem CID91296712
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile
SMILESCCC(C)[C@H]1C(=O)C(C#N)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-3-11(2)14-15(19)13(9-17)16(20)18(14)10-12-7-5-4-6-8-12/h4-8,11,13-14H,3,10H2,1-2H3/t11?,13?,14-/m0/s1
InChIKeyGGPZMTCVFAGOSD-UBHUBRDASA-N
XLogP2.15
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 102589138
(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione
CID 10048053
6-butan-2-yl-3-methyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 64873895
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
(5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione
CID 122366067
3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one
CID 135429928
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
1-benzyl-2,4-dioxoquinoline-3-carbonitrile
CID 23154036
(3R,4S)-1-benzyl-3,4-diethylazetidin-2-one
CID 45095274
3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile
CID 71651287
2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid
CID 69096323

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile?
The IUPAC name of (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile (CID 91296712) is (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile.
What is the SMILES notation for (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile?
The canonical SMILES for (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile is CCC(C)[C@H]1C(=O)C(C#N)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile?
The InChIKey is GGPZMTCVFAGOSD-UBHUBRDASA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-11(2)14-15(19)13(9-17)16(20)18(14)10-12-7-5-4-6-8-12/h4-8,11,13-14H,3,10H2,1-2H3/t11?,13?,14-/m0/s1.
What are the key properties of (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile?
(5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile has a molecular weight of 270.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 91296712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).