(2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile

C18H28N2O2 — CID 158962199

IUPAC(2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCOC1C[C@@H]2CC(C)(CCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIInChI=1S/C18H28N2O2/c1-18(10-13-8-16(22-2)9-14(13)11-18)6-5-17(21)20-7-3-4-15(20)12-19/h13-16H,3-11H2,1-2H3/t13-,14+,15-,16?,18?/m0/s1
InChIKeyZUPKRTVTNGICDL-FDWIBUHLSA-N
MW304.43 g/mol
LogP3.12
Rot. Bonds4

About (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 158962199) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID158962199
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCOC1C[C@@H]2CC(C)(CCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIInChI=1S/C18H28N2O2/c1-18(10-13-8-16(22-2)9-14(13)11-18)6-5-17(21)20-7-3-4-15(20)12-19/h13-16H,3-11H2,1-2H3/t13-,14+,15-,16?,18?/m0/s1
InChIKeyZUPKRTVTNGICDL-FDWIBUHLSA-N
XLogP3.12
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(2S)-1-[2-[[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 90137008
(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane
CID 143550252
1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 123652810
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
CID 142254427
(2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 143550239
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite
CID 91287062
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate
CID 87251070
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-[3-(methylamino)but-3-enoyl]pyrrolidine-2-carbonitrile
CID 59269846
(2S)-1-[2-[[(3aR,6aS)-5-cyclohexyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 143550207

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 158962199) is (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile is COC1C[C@@H]2CC(C)(CCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1.
What is the InChIKey of (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is ZUPKRTVTNGICDL-FDWIBUHLSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-18(10-13-8-16(22-2)9-14(13)11-18)6-5-17(21)20-7-3-4-15(20)12-19/h13-16H,3-11H2,1-2H3/t13-,14+,15-,16?,18?/m0/s1.
What are the key properties of (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 304.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 158962199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).