ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate

C18H22N2O7 — CID 9199244

IUPACethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H22N2O7/c1-3-26-18(23)15-6-4-5-9-19(15)16(21)11-27-17(22)13-7-8-14(20(24)25)12(2)10-13/h7-8,10,15H,3-6,9,11H2,1-2H3/t15-/m1/s1
InChIKeyGXJPNWJCSYSKFB-OAHLLOKOSA-N
MW378.38 g/mol
LogP2.00
Rot. Bonds6

About ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate

ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate (PubChem CID 9199244) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate
PubChem CID9199244
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Nameethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H22N2O7/c1-3-26-18(23)15-6-4-5-9-19(15)16(21)11-27-17(22)13-7-8-14(20(24)25)12(2)10-13/h7-8,10,15H,3-6,9,11H2,1-2H3/t15-/m1/s1
InChIKeyGXJPNWJCSYSKFB-OAHLLOKOSA-N
XLogP2.00
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.00
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-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257402
ethyl (2R)-1-[3-(2,4,6-trimethylphenyl)propanoyl]piperidine-2-carboxylate
CID 134999355
ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 174377723
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013496
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290442
ethyl 1-[2-[2-[(3-methylbenzoyl)amino]benzoyl]oxyacetyl]piperidine-2-carboxylate
CID 55400114
2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572679
ethyl 1-[2-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]oxyacetyl]piperidine-2-carboxylate
CID 55473641
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7837596
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate (CID 9199244) is ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate?
The InChIKey is GXJPNWJCSYSKFB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-3-26-18(23)15-6-4-5-9-19(15)16(21)11-27-17(22)13-7-8-14(20(24)25)12(2)10-13/h7-8,10,15H,3-6,9,11H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate?
ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 9199244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).