[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C18H23N3O6 — CID 7843734

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6/c1-12-5-3-6-13(2)20(12)16(22)11-27-17(23)10-19-18(24)14-7-4-8-15(9-14)21(25)26/h4,7-9,12-13H,3,5-6,10-11H2,1-2H3,(H,19,24)/t12-,13+
InChIKeyXIFHOVDNALZCTF-BETUJISGSA-N
MW377.40 g/mol
LogP1.66
Rot. Bonds6

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 7843734) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID7843734
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6/c1-12-5-3-6-13(2)20(12)16(22)11-27-17(23)10-19-18(24)14-7-4-8-15(9-14)21(25)26/h4,7-9,12-13H,3,5-6,10-11H2,1-2H3,(H,19,24)/t12-,13+
InChIKeyXIFHOVDNALZCTF-BETUJISGSA-N
XLogP1.66
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269520
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzamidoacetate
CID 9319445
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843493
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854688
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880632
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843447
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 7843734) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is XIFHOVDNALZCTF-BETUJISGSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-12-5-3-6-13(2)20(12)16(22)11-27-17(23)10-19-18(24)14-7-4-8-15(9-14)21(25)26/h4,7-9,12-13H,3,5-6,10-11H2,1-2H3,(H,19,24)/t12-,13+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 377.40 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7843734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).