(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile

C11H18FN3O — CID 44560158

IUPAC(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C11H18FN3O/c1-11(2,3)14-6-10(16)15-7-8(12)4-9(15)5-13/h8-9,14H,4,6-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyXAPHPOJCVJBGFX-IUCAKERBSA-N
MW227.28 g/mol
LogP0.84
Rot. Bonds2

About (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44560158) has the molecular formula C11H18FN3O and a molecular weight of 227.28 g/mol. Its IUPAC name is (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44560158
Molecular FormulaC11H18FN3O
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C11H18FN3O/c1-11(2,3)14-6-10(16)15-7-8(12)4-9(15)5-13/h8-9,14H,4,6-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyXAPHPOJCVJBGFX-IUCAKERBSA-N
XLogP0.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44560158) is (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XAPHPOJCVJBGFX-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18FN3O/c1-11(2,3)14-6-10(16)15-7-8(12)4-9(15)5-13/h8-9,14H,4,6-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 227.28 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).