ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate

C19H30FN5O4 — CID 74954225

IUPACethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(C)(C)NCC(=O)N2CC(F)CC2C#N)CC1
InChIInChI=1S/C19H30FN5O4/c1-4-29-18(28)24-7-5-23(6-8-24)16(26)10-19(2,3)22-12-17(27)25-13-14(20)9-15(25)11-21/h14-15,22H,4-10,12-13H2,1-3H3
InChIKeyGULFOOMFOLZGEA-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.51
Rot. Bonds6

About ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate

ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate (PubChem CID 74954225) has the molecular formula C19H30FN5O4 and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate
PubChem CID74954225
Molecular FormulaC19H30FN5O4
Molecular Weight411.48 g/mol
Exact Mass411.23
IUPAC Nameethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(C)(C)NCC(=O)N2CC(F)CC2C#N)CC1
InChIInChI=1S/C19H30FN5O4/c1-4-29-18(28)24-7-5-23(6-8-24)16(26)10-19(2,3)22-12-17(27)25-13-14(20)9-15(25)11-21/h14-15,22H,4-10,12-13H2,1-3H3
InChIKeyGULFOOMFOLZGEA-UHFFFAOYSA-N
XLogP0.51
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58774308
3-[[2-[(2S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(6-methoxy-3-pyridinyl)-3-methylbutanamide
CID 146825260
(2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560283
[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
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
4-fluoro-1-[2-[[1-(2-hydroxyacetyl)-4-methylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10336493
(2S,4S)-4-fluoro-1-[2-[2-(furan-2-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 44560141
ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69359152
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate (CID 74954225) is ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(C)(C)NCC(=O)N2CC(F)CC2C#N)CC1.
What is the InChIKey of ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The InChIKey is GULFOOMFOLZGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O4/c1-4-29-18(28)24-7-5-23(6-8-24)16(26)10-19(2,3)22-12-17(27)25-13-14(20)9-15(25)11-21/h14-15,22H,4-10,12-13H2,1-3H3.
What are the key properties of ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 74954225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).