ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate

C22H30N4O4 — CID 11912413

IUPACethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N(C)CC#N)[C@@H](CC)C2)c1
InChIInChI=1S/C22H30N4O4/c1-4-16-15-26(11-9-17(16)14-20(27)25(3)12-10-23)22(29)24-19-8-6-7-18(13-19)21(28)30-5-2/h6-8,13,16-17H,4-5,9,11-12,14-15H2,1-3H3,(H,24,29)/t16-,17-/m0/s1
InChIKeyAIJJJJGLAUVJDW-IRXDYDNUSA-N
MW414.51 g/mol
LogP3.12
Rot. Bonds7

About ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate

ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate (PubChem CID 11912413) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
PubChem CID11912413
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nameethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N(C)CC#N)[C@@H](CC)C2)c1
InChIInChI=1S/C22H30N4O4/c1-4-16-15-26(11-9-17(16)14-20(27)25(3)12-10-23)22(29)24-19-8-6-7-18(13-19)21(28)30-5-2/h6-8,13,16-17H,4-5,9,11-12,14-15H2,1-3H3,(H,24,29)/t16-,17-/m0/s1
InChIKeyAIJJJJGLAUVJDW-IRXDYDNUSA-N
XLogP3.12
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 73147860
ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 163064560
ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
CID 163137510
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
3-ethyl-4-[2-(3-hydroxyanilino)-2-oxoethyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 163176741
ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate
CID 53057988
ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate
CID 59032949
ethyl 3-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 61260799
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate (CID 11912413) is ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N(C)CC#N)[C@@H](CC)C2)c1.
What is the InChIKey of ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
The InChIKey is AIJJJJGLAUVJDW-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-4-16-15-26(11-9-17(16)14-20(27)25(3)12-10-23)22(29)24-19-8-6-7-18(13-19)21(28)30-5-2/h6-8,13,16-17H,4-5,9,11-12,14-15H2,1-3H3,(H,24,29)/t16-,17-/m0/s1.
What are the key properties of ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate has a molecular weight of 414.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 11912413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).