(E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile

C17H28N2O — CID 170621046

IUPAC(E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile
SMILESC/C=C(\C#N)C(=O)N1CCCC1C(CCC)CCCC
InChIInChI=1S/C17H28N2O/c1-4-7-10-15(9-5-2)16-11-8-12-19(16)17(20)14(6-3)13-18/h6,15-16H,4-5,7-12H2,1-3H3/b14-6+
InChIKeyVCRXAFRAWMFZPI-MKMNVTDBSA-N
MW276.42 g/mol
LogP4.05
Rot. Bonds7

About (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile

(E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile (PubChem CID 170621046) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile
PubChem CID170621046
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name(E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile
SMILESC/C=C(\C#N)C(=O)N1CCCC1C(CCC)CCCC
InChIInChI=1S/C17H28N2O/c1-4-7-10-15(9-5-2)16-11-8-12-19(16)17(20)14(6-3)13-18/h6,15-16H,4-5,7-12H2,1-3H3/b14-6+
InChIKeyVCRXAFRAWMFZPI-MKMNVTDBSA-N
XLogP4.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-methyl-2-octan-4-ylpyrrolidine
CID 167172274
(2S)-2-dodecan-6-yl-1-methylpyrrolidine
CID 130410209
(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
CID 122116642
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one
CID 103831675
2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 107217806
1-[(2R)-2-(1-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 166414594
(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831872
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550
[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid
CID 143049678
[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
CID 59336843
1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile
CID 175130811

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile?
The IUPAC name of (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile (CID 170621046) is (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile.
What is the SMILES notation for (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile?
The canonical SMILES for (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile is C/C=C(\C#N)C(=O)N1CCCC1C(CCC)CCCC.
What is the InChIKey of (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile?
The InChIKey is VCRXAFRAWMFZPI-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-7-10-15(9-5-2)16-11-8-12-19(16)17(20)14(6-3)13-18/h6,15-16H,4-5,7-12H2,1-3H3/b14-6+.
What are the key properties of (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile?
(E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile has a molecular weight of 276.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-octan-4-ylpyrrolidine-1-carbonyl)but-2-enenitrile is sourced from PubChem (CID 170621046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).