(2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C15H27FN4O — CID 44560282

IUPAC(2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)CNCC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C15H27FN4O/c1-11(2)7-18-10-15(3,4)19-8-14(21)20-9-12(16)5-13(20)6-17/h11-13,18-19H,5,7-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyVUWZQJFITLFLHQ-STQMWFEESA-N
MW298.41 g/mol
LogP1.06
Rot. Bonds7

About (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44560282) has the molecular formula C15H27FN4O and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44560282
Molecular FormulaC15H27FN4O
Molecular Weight298.41 g/mol
Exact Mass298.22
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)CNCC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C15H27FN4O/c1-11(2)7-18-10-15(3,4)19-8-14(21)20-9-12(16)5-13(20)6-17/h11-13,18-19H,5,7-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyVUWZQJFITLFLHQ-STQMWFEESA-N
XLogP1.06
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 44560282) is (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CC(C)CNCC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is VUWZQJFITLFLHQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H27FN4O/c1-11(2)7-18-10-15(3,4)19-8-14(21)20-9-12(16)5-13(20)6-17/h11-13,18-19H,5,7-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 298.41 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[2-methyl-1-(2-methylpropylamino)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).