(2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile

C16H28N2O — CID 54481083

IUPAC(2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)(C)CC(C)(C)CCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C16H28N2O/c1-15(2,3)12-16(4,5)9-8-14(19)18-10-6-7-13(18)11-17/h13H,6-10,12H2,1-5H3/t13-/m0/s1
InChIKeyXPALWGNWWDZLDF-ZDUSSCGKSA-N
MW264.41 g/mol
LogP3.74
Rot. Bonds4

About (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile

(2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile (PubChem CID 54481083) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile
PubChem CID54481083
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)(C)CC(C)(C)CCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C16H28N2O/c1-15(2,3)12-16(4,5)9-8-14(19)18-10-6-7-13(18)11-17/h13H,6-10,12H2,1-5H3/t13-/m0/s1
InChIKeyXPALWGNWWDZLDF-ZDUSSCGKSA-N
XLogP3.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile (CID 54481083) is (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile is CC(C)(C)CC(C)(C)CCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile?
The InChIKey is XPALWGNWWDZLDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O/c1-15(2,3)12-16(4,5)9-8-14(19)18-10-6-7-13(18)11-17/h13H,6-10,12H2,1-5H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile?
(2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile has a molecular weight of 264.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4,4,6,6-tetramethylheptanoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 54481083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).