(2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C17H25FN4O — CID 67442908

IUPAC(2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCC(CC#N)C1(C)C
InChIInChI=1S/C17H25FN4O/c1-16(2)12(5-7-19)4-6-17(16,3)21-10-15(23)22-11-13(18)8-14(22)9-20/h12-14,21H,4-6,8,10-11H2,1-3H3/t12?,13-,14-,17?/m0/s1
InChIKeyWPBMBXJWXUGEFL-CWVKQELPSA-N
MW320.41 g/mol
LogP2.15
Rot. Bonds4

About (2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 67442908) has the molecular formula C17H25FN4O and a molecular weight of 320.41 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID67442908
Molecular FormulaC17H25FN4O
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name(2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCC(CC#N)C1(C)C
InChIInChI=1S/C17H25FN4O/c1-16(2)12(5-7-19)4-6-17(16,3)21-10-15(23)22-11-13(18)8-14(22)9-20/h12-14,21H,4-6,8,10-11H2,1-3H3/t12?,13-,14-,17?/m0/s1
InChIKeyWPBMBXJWXUGEFL-CWVKQELPSA-N
XLogP2.15
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.15
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-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 67442908) is (2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCC(CC#N)C1(C)C.
What is the InChIKey of (2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is WPBMBXJWXUGEFL-CWVKQELPSA-N. The full InChI is InChI=1S/C17H25FN4O/c1-16(2)12(5-7-19)4-6-17(16,3)21-10-15(23)22-11-13(18)8-14(22)9-20/h12-14,21H,4-6,8,10-11H2,1-3H3/t12?,13-,14-,17?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 320.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 67442908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).