ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate

C17H23N4O3+ — CID 2654330

IUPACethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H22N4O3/c1-3-24-17(23)21-10-8-20(9-11-21)13(2)16(22)19-15-6-4-14(12-18)5-7-15/h4-7,13H,3,8-11H2,1-2H3,(H,19,22)/p+1/t13-/m0/s1
InChIKeyAPKMJRUZJPATDH-ZDUSSCGKSA-O
MW331.40 g/mol
LogP0.24
Rot. Bonds4

About ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (PubChem CID 2654330) has the molecular formula C17H23N4O3+ and a molecular weight of 331.40 g/mol. Its IUPAC name is ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
PubChem CID2654330
Molecular FormulaC17H23N4O3+
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Nameethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H22N4O3/c1-3-24-17(23)21-10-8-20(9-11-21)13(2)16(22)19-15-6-4-14(12-18)5-7-15/h4-7,13H,3,8-11H2,1-2H3,(H,19,22)/p+1/t13-/m0/s1
InChIKeyAPKMJRUZJPATDH-ZDUSSCGKSA-O
XLogP0.24
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431116
ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431134
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431198
(2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide
CID 2654178
(2R)-N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274915
ethyl 4-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431216
(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 9460347
(2R)-N-(4-ethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249538
(2R)-N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250047
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (CID 2654330) is ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The InChIKey is APKMJRUZJPATDH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H22N4O3/c1-3-24-17(23)21-10-8-20(9-11-21)13(2)16(22)19-15-6-4-14(12-18)5-7-15/h4-7,13H,3,8-11H2,1-2H3,(H,19,22)/p+1/t13-/m0/s1.
What are the key properties of ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 2654330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).