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

C14H18FN3OS — CID 44560154

IUPAC(2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cccs1
InChIInChI=1S/C14H18FN3OS/c1-14(2,12-4-3-5-20-12)17-8-13(19)18-9-10(15)6-11(18)7-16/h3-5,10-11,17H,6,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyHBJWZGFYXRRNDE-QWRGUYRKSA-N
MW295.38 g/mol
LogP2.04
Rot. Bonds4

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

(2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44560154) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID44560154
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name(2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cccs1
InChIInChI=1S/C14H18FN3OS/c1-14(2,12-4-3-5-20-12)17-8-13(19)18-9-10(15)6-11(18)7-16/h3-5,10-11,17H,6,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyHBJWZGFYXRRNDE-QWRGUYRKSA-N
XLogP2.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile (CID 44560154) is (2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile is CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cccs1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is HBJWZGFYXRRNDE-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-14(2,12-4-3-5-20-12)17-8-13(19)18-9-10(15)6-11(18)7-16/h3-5,10-11,17H,6,8-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 295.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-(2-thiophen-2-ylpropan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).