[(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate

C18H26FN3O3 — CID 118035315

IUPAC[(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate
SMILESCC(=O)OC1C[C@@H]2CC(C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1
InChIInChI=1S/C18H26FN3O3/c1-11(23)25-16-3-12-6-18(2,7-13(12)4-16)21-9-17(24)22-10-14(19)5-15(22)8-20/h12-16,21H,3-7,9-10H2,1-2H3/t12-,13+,14-,15-,16?,18?/m0/s1
InChIKeyNEHAAVHGSTYQLW-UZLYDHHDSA-N
MW351.42 g/mol
LogP1.55
Rot. Bonds4

About [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate

[(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate (PubChem CID 118035315) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate.

Molecular Properties

Compound Name[(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate
PubChem CID118035315
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Name[(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate
SMILESCC(=O)OC1C[C@@H]2CC(C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1
InChIInChI=1S/C18H26FN3O3/c1-11(23)25-16-3-12-6-18(2,7-13(12)4-16)21-9-17(24)22-10-14(19)5-15(22)8-20/h12-16,21H,3-7,9-10H2,1-2H3/t12-,13+,14-,15-,16?,18?/m0/s1
InChIKeyNEHAAVHGSTYQLW-UZLYDHHDSA-N
XLogP1.55
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate?
The IUPAC name of [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate (CID 118035315) is [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate.
What is the SMILES notation for [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate?
The canonical SMILES for [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate is CC(=O)OC1C[C@@H]2CC(C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate?
The InChIKey is NEHAAVHGSTYQLW-UZLYDHHDSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-11(23)25-16-3-12-6-18(2,7-13(12)4-16)21-9-17(24)22-10-14(19)5-15(22)8-20/h12-16,21H,3-7,9-10H2,1-2H3/t12-,13+,14-,15-,16?,18?/m0/s1.
What are the key properties of [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate?
[(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate has a molecular weight of 351.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate is sourced from PubChem (CID 118035315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).