[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

C17H21N3O7 — CID 7835597

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N3O7/c1-2-26-17(23)18-15(21)11-27-16(22)12-7-9-19(10-8-12)13-5-3-4-6-14(13)20(24)25/h3-6,12H,2,7-11H2,1H3,(H,18,21,23)
InChIKeyGSIPXIXGKGVQFN-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.63
Rot. Bonds6

About [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 7835597) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID7835597
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N3O7/c1-2-26-17(23)18-15(21)11-27-16(22)12-7-9-19(10-8-12)13-5-3-4-6-14(13)20(24)25/h3-6,12H,2,7-11H2,1H3,(H,18,21,23)
InChIKeyGSIPXIXGKGVQFN-UHFFFAOYSA-N
XLogP1.63
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835530
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 29313766
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31641305
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 7835597) is [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is CCOC(=O)NC(=O)COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is GSIPXIXGKGVQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-2-26-17(23)18-15(21)11-27-16(22)12-7-9-19(10-8-12)13-5-3-4-6-14(13)20(24)25/h3-6,12H,2,7-11H2,1H3,(H,18,21,23).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 7835597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).