[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate

C19H24N4O5 — CID 9011441

IUPAC[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(C)(C)C#N
InChIInChI=1S/C19H24N4O5/c1-19(2,13-20)21(3)17(24)12-28-18(25)14-7-8-15(16(11-14)23(26)27)22-9-5-4-6-10-22/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyCFPZMOGUQWMQDE-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.50
Rot. Bonds6

About [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate

[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 9011441) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID9011441
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(C)(C)C#N
InChIInChI=1S/C19H24N4O5/c1-19(2,13-20)21(3)17(24)12-28-18(25)14-7-8-15(16(11-14)23(26)27)22-9-5-4-6-10-22/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyCFPZMOGUQWMQDE-UHFFFAOYSA-N
XLogP2.50
TPSA116.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483769
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857953
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7782008
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378943
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate (CID 9011441) is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate is CN(C(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(C)(C)C#N.
What is the InChIKey of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is CFPZMOGUQWMQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-19(2,13-20)21(3)17(24)12-28-18(25)14-7-8-15(16(11-14)23(26)27)22-9-5-4-6-10-22/h7-8,11H,4-6,9-10,12H2,1-3H3.
What are the key properties of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 388.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 9011441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).