(2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C15H27FN4O — CID 44560137

IUPAC(2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCCN(CC)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C15H27FN4O/c1-5-19(6-2)11-15(3,4)18-9-14(21)20-10-12(16)7-13(20)8-17/h12-13,18H,5-7,9-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyWRKOKRYWOZCHPP-STQMWFEESA-N
MW298.41 g/mol
LogP1.16
Rot. Bonds7

About (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44560137) has the molecular formula C15H27FN4O and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44560137
Molecular FormulaC15H27FN4O
Molecular Weight298.41 g/mol
Exact Mass298.22
IUPAC Name(2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCCN(CC)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C15H27FN4O/c1-5-19(6-2)11-15(3,4)18-9-14(21)20-10-12(16)7-13(20)8-17/h12-13,18H,5-7,9-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyWRKOKRYWOZCHPP-STQMWFEESA-N
XLogP1.16
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44560137) is (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CCN(CC)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is WRKOKRYWOZCHPP-STQMWFEESA-N. The full InChI is InChI=1S/C15H27FN4O/c1-5-19(6-2)11-15(3,4)18-9-14(21)20-10-12(16)7-13(20)8-17/h12-13,18H,5-7,9-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 298.41 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[1-(diethylamino)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).