[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate

C20H31FN4O4 — CID 11711267

IUPAC[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCN(C(=O)COC(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H31FN4O4/c1-19(2,3)18(28)29-13-17(27)24-7-5-20(4,6-8-24)23-11-16(26)25-12-14(21)9-15(25)10-22/h14-15,23H,5-9,11-13H2,1-4H3/t14-,15-/m0/s1
InChIKeyYFRXNWLSLXKUEU-GJZGRUSLSA-N
MW410.49 g/mol
LogP1.01
Rot. Bonds5

About [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate

[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 11711267) has the molecular formula C20H31FN4O4 and a molecular weight of 410.49 g/mol. Its IUPAC name is [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID11711267
Molecular FormulaC20H31FN4O4
Molecular Weight410.49 g/mol
Exact Mass410.23
IUPAC Name[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCN(C(=O)COC(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H31FN4O4/c1-19(2,3)18(28)29-13-17(27)24-7-5-20(4,6-8-24)23-11-16(26)25-12-14(21)9-15(25)10-22/h14-15,23H,5-9,11-13H2,1-4H3/t14-,15-/m0/s1
InChIKeyYFRXNWLSLXKUEU-GJZGRUSLSA-N
XLogP1.01
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

4-fluoro-1-[2-[[1-(2-hydroxyacetyl)-4-methylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10336493
[(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
(2S,4S)-1-[2-[[(3aR,6aS)-5-(aminomethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 126576787
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088849
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 74954225
(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143086784
(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 46852738
cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143732992
(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58774308
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 59009945

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate (CID 11711267) is [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate is CC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCN(C(=O)COC(=O)C(C)(C)C)CC1.
What is the InChIKey of [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is YFRXNWLSLXKUEU-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H31FN4O4/c1-19(2,3)18(28)29-13-17(27)24-7-5-20(4,6-8-24)23-11-16(26)25-12-14(21)9-15(25)10-22/h14-15,23H,5-9,11-13H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 410.49 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11711267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).