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

C14H19FN4O — CID 11673542

IUPAC(2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#CC[C@@H]1CC[C@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C14H19FN4O/c15-11-6-13(7-17)19(9-11)14(20)8-18-12-2-1-10(5-12)3-4-16/h10-13,18H,1-3,5-6,8-9H2/t10-,11-,12-,13-/m0/s1
InChIKeyYMXGFRQHFHFPOW-CYDGBPFRSA-N
MW278.33 g/mol
LogP1.12
Rot. Bonds4

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

(2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 11673542) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID11673542
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name(2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#CC[C@@H]1CC[C@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C14H19FN4O/c15-11-6-13(7-17)19(9-11)14(20)8-18-12-2-1-10(5-12)3-4-16/h10-13,18H,1-3,5-6,8-9H2/t10-,11-,12-,13-/m0/s1
InChIKeyYMXGFRQHFHFPOW-CYDGBPFRSA-N
XLogP1.12
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.12
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-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 11673542) is (2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#CC[C@@H]1CC[C@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.
What is the InChIKey of (2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is YMXGFRQHFHFPOW-CYDGBPFRSA-N. The full InChI is InChI=1S/C14H19FN4O/c15-11-6-13(7-17)19(9-11)14(20)8-18-12-2-1-10(5-12)3-4-16/h10-13,18H,1-3,5-6,8-9H2/t10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 278.33 g/mol, XLogP of 1.12, 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-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 11673542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).