[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

C19H25N3O7 — CID 9363595

IUPAC[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O7/c1-12-6-13(2)10-21(9-12)17(23)11-29-18(24)8-20-19(25)14-4-5-16(28-3)15(7-14)22(26)27/h4-5,7,12-13H,6,8-11H2,1-3H3,(H,20,25)/t12-,13+
InChIKeyKENLMZCKFQSHEP-BETUJISGSA-N
MW407.42 g/mol
LogP1.38
Rot. Bonds7

About [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (PubChem CID 9363595) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
PubChem CID9363595
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O7/c1-12-6-13(2)10-21(9-12)17(23)11-29-18(24)8-20-19(25)14-4-5-16(28-3)15(7-14)22(26)27/h4-5,7,12-13H,6,8-11H2,1-3H3,(H,20,25)/t12-,13+
InChIKeyKENLMZCKFQSHEP-BETUJISGSA-N
XLogP1.38
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate with MolForge

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 42901502
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51161913
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363547
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880537
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363528
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363611
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363522
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16958743
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 8790334

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (CID 9363595) is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The InChIKey is KENLMZCKFQSHEP-BETUJISGSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-12-6-13(2)10-21(9-12)17(23)11-29-18(24)8-20-19(25)14-4-5-16(28-3)15(7-14)22(26)27/h4-5,7,12-13H,6,8-11H2,1-3H3,(H,20,25)/t12-,13+.
What are the key properties of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate has a molecular weight of 407.42 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9363595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).