(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C15H21FN4O — CID 58845514

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILES[C-]#[N+]CC[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C15H21FN4O/c1-18-5-4-11-2-3-13(6-11)19-9-15(21)20-10-12(16)7-14(20)8-17/h11-14,19H,2-7,9-10H2/t11-,12+,13-,14+/m1/s1
InChIKeyYXXYCFBJGHFBQD-RQJABVFESA-N
MW292.36 g/mol
LogP1.52
Rot. Bonds5

About (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 58845514) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID58845514
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILES[C-]#[N+]CC[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C15H21FN4O/c1-18-5-4-11-2-3-13(6-11)19-9-15(21)20-10-12(16)7-14(20)8-17/h11-14,19H,2-7,9-10H2/t11-,12+,13-,14+/m1/s1
InChIKeyYXXYCFBJGHFBQD-RQJABVFESA-N
XLogP1.52
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-1-(2-(1-methylcyclopentylamino)acetyl)pyrrolidine-2,5-dicarbonitrile
CID 11550675
(2S,4S)-1-(N-Cyclopentylglycyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44560173
(2R,5S)-1-(2-(1-methylcyclohexylamino)acetyl)pyrrolidine-2,5-dicarbonitrile
CID 11522467
(2R,5S)-1-(2-(1,3-dimethylcyclopentylamino)acetyl)pyrrolidine-2,5-dicarbonitrile
CID 44411572
(2S,5R)-1-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile
CID 44411700
(2R,5S)-1-(2-((3S,4R)-1,3,4-trimethylcyclopentylamino)acetyl)pyrrolidine-2,5-dicarbonitrile
CID 44411670
(2S,4S)-1-[2-[[(1R,3R)-3-(2-cyanoethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 11558374
(2S,4S)-1-[2-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 11644820
(2S,4S)-1-[2-[[(1S,3R)-3-(cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 11673542
1-[2-[[3-(Cyanomethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 18453378
(2S,4S)-1-[2-[[(1R,3R)-3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 46852124
(2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58774289

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 58845514) is (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is [C-]#[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)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is YXXYCFBJGHFBQD-RQJABVFESA-N. The full InChI is InChI=1S/C15H21FN4O/c1-18-5-4-11-2-3-13(6-11)19-9-15(21)20-10-12(16)7-14(20)8-17/h11-14,19H,2-7,9-10H2/t11-,12+,13-,14+/m1/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 292.36 g/mol, XLogP of 1.52, 5 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-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58845514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).