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

C18H24N4O — CID 72721828

IUPAC(2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1C[C@@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C3(CC3)[C@@H]2C1
InChIInChI=1S/C18H24N4O/c19-9-12-6-13-8-16(18(3-4-18)15(13)7-12)21-11-17(23)22-5-1-2-14(22)10-20/h12-16,21H,1-8,11H2/t12?,13-,14+,15-,16-/m1/s1
InChIKeyFUWJYRCNVZZNJK-WFDRTZIDSA-N
MW312.42 g/mol
LogP1.81
Rot. Bonds3

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

(2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 72721828) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID72721828
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1C[C@@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C3(CC3)[C@@H]2C1
InChIInChI=1S/C18H24N4O/c19-9-12-6-13-8-16(18(3-4-18)15(13)7-12)21-11-17(23)22-5-1-2-14(22)10-20/h12-16,21H,1-8,11H2/t12?,13-,14+,15-,16-/m1/s1
InChIKeyFUWJYRCNVZZNJK-WFDRTZIDSA-N
XLogP1.81
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 123652810
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 85349252
1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 143174590
(2S)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2-carbonitrile
CID 24853327
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
(2S)-1-[2-[(9-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 141317208
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 68627003
methyl (3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 24999330
(2S)-1-[2-[[2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 68777223
1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 141140317

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 72721828) is (2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#CC1C[C@@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C3(CC3)[C@@H]2C1.
What is the InChIKey of (2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is FUWJYRCNVZZNJK-WFDRTZIDSA-N. The full InChI is InChI=1S/C18H24N4O/c19-9-12-6-13-8-16(18(3-4-18)15(13)7-12)21-11-17(23)22-5-1-2-14(22)10-20/h12-16,21H,1-8,11H2/t12?,13-,14+,15-,16-/m1/s1.
What are the key properties of (2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 312.42 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 72721828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).