ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate

C22H29N3O8 — CID 42901931

IUPACethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H29N3O8/c1-3-32-21(27)16-6-8-24(9-7-16)20(26)15(2)33-22(28)17-4-5-18(19(14-17)25(29)30)23-10-12-31-13-11-23/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyMAMWPLRRENSCCU-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.78
Rot. Bonds7

About ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate

ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate (PubChem CID 42901931) has the molecular formula C22H29N3O8 and a molecular weight of 463.49 g/mol. Its IUPAC name is ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate
PubChem CID42901931
Molecular FormulaC22H29N3O8
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Nameethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H29N3O8/c1-3-32-21(27)16-6-8-24(9-7-16)20(26)15(2)33-22(28)17-4-5-18(19(14-17)25(29)30)23-10-12-31-13-11-23/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyMAMWPLRRENSCCU-UHFFFAOYSA-N
XLogP1.78
TPSA128.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378553
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378527
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780805
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780845
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4840220
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 26861335
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378511

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate (CID 42901931) is ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate?
The InChIKey is MAMWPLRRENSCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O8/c1-3-32-21(27)16-6-8-24(9-7-16)20(26)15(2)33-22(28)17-4-5-18(19(14-17)25(29)30)23-10-12-31-13-11-23/h4-5,14-16H,3,6-13H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42901931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).