(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile

C18H29N3O2 — CID 118461107

IUPAC(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile
SMILESCC1[C@@H](C)C[C@@H](C#N)N1C(=O)CNC1(C)C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H29N3O2/c1-11-4-15(9-19)21(12(11)2)17(23)10-20-18(3)7-13-5-16(22)6-14(13)8-18/h11-16,20,22H,4-8,10H2,1-3H3/t11-,12?,13-,14+,15-,16?,18?/m0/s1
InChIKeySJLCNKIKOMXSKG-JDTFQAANSA-N
MW319.45 g/mol
LogP1.66
Rot. Bonds3

About (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile (PubChem CID 118461107) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile
PubChem CID118461107
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile
SMILESCC1[C@@H](C)C[C@@H](C#N)N1C(=O)CNC1(C)C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H29N3O2/c1-11-4-15(9-19)21(12(11)2)17(23)10-20-18(3)7-13-5-16(22)6-14(13)8-18/h11-16,20,22H,4-8,10H2,1-3H3/t11-,12?,13-,14+,15-,16?,18?/m0/s1
InChIKeySJLCNKIKOMXSKG-JDTFQAANSA-N
XLogP1.66
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile (CID 118461107) is (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile is CC1[C@@H](C)C[C@@H](C#N)N1C(=O)CNC1(C)C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile?
The InChIKey is SJLCNKIKOMXSKG-JDTFQAANSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-11-4-15(9-19)21(12(11)2)17(23)10-20-18(3)7-13-5-16(22)6-14(13)8-18/h11-16,20,22H,4-8,10H2,1-3H3/t11-,12?,13-,14+,15-,16?,18?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile has a molecular weight of 319.45 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 118461107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).