[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C20H26N4O5 — CID 9483769

IUPAC[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)C(C)(C)C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H26N4O5/c1-14-6-5-9-23(11-14)16-8-7-15(10-17(16)24(27)28)19(26)29-12-18(25)22(4)20(2,3)13-21/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyZQCKCSOAPZNSKJ-AWEZNQCLSA-N
MW402.45 g/mol
LogP2.75
Rot. Bonds6

About [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 9483769) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID9483769
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)C(C)(C)C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H26N4O5/c1-14-6-5-9-23(11-14)16-8-7-15(10-17(16)24(27)28)19(26)29-12-18(25)22(4)20(2,3)13-21/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyZQCKCSOAPZNSKJ-AWEZNQCLSA-N
XLogP2.75
TPSA116.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.75
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'}

Analyze [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate with MolForge

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Related Compounds

[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9011441
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 41124307
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 129419142
3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43016206
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
[(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753820
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42976012
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 9483769) is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)C(C)(C)C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is ZQCKCSOAPZNSKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-14-6-5-9-23(11-14)16-8-7-15(10-17(16)24(27)28)19(26)29-12-18(25)22(4)20(2,3)13-21/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 402.45 g/mol, XLogP of 2.75, 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] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 9483769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).