(2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C18H23FN4O — CID 72721728

IUPAC(2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#CC1C[C@@H]2C[C@@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C3(CC3)[C@@H]2C1
InChIInChI=1S/C18H23FN4O/c19-13-6-14(8-21)23(10-13)17(24)9-22-16-5-12-3-11(7-20)4-15(12)18(16)1-2-18/h11-16,22H,1-6,9-10H2/t11?,12-,13+,14+,15-,16-/m1/s1
InChIKeyDBLNBHVZGDQVFO-UJQZBDOVSA-N
MW330.41 g/mol
LogP1.76
Rot. Bonds3

About (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 72721728) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID72721728
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#CC1C[C@@H]2C[C@@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C3(CC3)[C@@H]2C1
InChIInChI=1S/C18H23FN4O/c19-13-6-14(8-21)23(10-13)17(24)9-22-16-5-12-3-11(7-20)4-15(12)18(16)1-2-18/h11-16,22H,1-6,9-10H2/t11?,12-,13+,14+,15-,16-/m1/s1
InChIKeyDBLNBHVZGDQVFO-UJQZBDOVSA-N
XLogP1.76
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 72721728) is (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#CC1C[C@@H]2C[C@@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C3(CC3)[C@@H]2C1.
What is the InChIKey of (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is DBLNBHVZGDQVFO-UJQZBDOVSA-N. The full InChI is InChI=1S/C18H23FN4O/c19-13-6-14(8-21)23(10-13)17(24)9-22-16-5-12-3-11(7-20)4-15(12)18(16)1-2-18/h11-16,22H,1-6,9-10H2/t11?,12-,13+,14+,15-,16-/m1/s1.
What are the key properties of (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 330.41 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 72721728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).