(2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile

C10H16FN3O — CID 44560159

IUPAC(2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C10H16FN3O/c1-7(2)13-5-10(15)14-6-8(11)3-9(14)4-12/h7-9,13H,3,5-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyGPSRJEJHWPGDIR-IUCAKERBSA-N
MW213.26 g/mol
LogP0.45
Rot. Bonds3

About (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44560159) has the molecular formula C10H16FN3O and a molecular weight of 213.26 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID44560159
Molecular FormulaC10H16FN3O
Molecular Weight213.26 g/mol
Exact Mass213.13
IUPAC Name(2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C10H16FN3O/c1-7(2)13-5-10(15)14-6-8(11)3-9(14)4-12/h7-9,13H,3,5-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyGPSRJEJHWPGDIR-IUCAKERBSA-N
XLogP0.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile (CID 44560159) is (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile is CC(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GPSRJEJHWPGDIR-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16FN3O/c1-7(2)13-5-10(15)14-6-8(11)3-9(14)4-12/h7-9,13H,3,5-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 213.26 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-(propan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).