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

C18H27FN2O2 — CID 158595359

IUPAC(2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOC1C[C@@H]2CC(C)(CCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1
InChIInChI=1S/C18H27FN2O2/c1-18(8-12-5-16(23-2)6-13(12)9-18)4-3-17(22)21-11-14(19)7-15(21)10-20/h12-16H,3-9,11H2,1-2H3/t12-,13+,14-,15-,16?,18?/m0/s1
InChIKeyJPXUIAOOVCUFSK-UZLYDHHDSA-N
MW322.42 g/mol
LogP3.07
Rot. Bonds4

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

(2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 158595359) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is (2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID158595359
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name(2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOC1C[C@@H]2CC(C)(CCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1
InChIInChI=1S/C18H27FN2O2/c1-18(8-12-5-16(23-2)6-13(12)9-18)4-3-17(22)21-11-14(19)7-15(21)10-20/h12-16H,3-9,11H2,1-2H3/t12-,13+,14-,15-,16?,18?/m0/s1
InChIKeyJPXUIAOOVCUFSK-UZLYDHHDSA-N
XLogP3.07
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 158595359) is (2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile is COC1C[C@@H]2CC(C)(CCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1.
What is the InChIKey of (2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is JPXUIAOOVCUFSK-UZLYDHHDSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-18(8-12-5-16(23-2)6-13(12)9-18)4-3-17(22)21-11-14(19)7-15(21)10-20/h12-16H,3-9,11H2,1-2H3/t12-,13+,14-,15-,16?,18?/m0/s1.
What are the key properties of (2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 158595359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).