[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate

C22H25N3O5 — CID 7378914

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-16(17-8-4-2-5-9-17)23-21(26)15-30-22(27)18-10-11-19(20(14-18)25(28)29)24-12-6-3-7-13-24/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyAYPPXHKBEOYPGQ-INIZCTEOSA-N
MW411.46 g/mol
LogP3.62
Rot. Bonds7

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 7378914) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID7378914
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-16(17-8-4-2-5-9-17)23-21(26)15-30-22(27)18-10-11-19(20(14-18)25(28)29)24-12-6-3-7-13-24/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyAYPPXHKBEOYPGQ-INIZCTEOSA-N
XLogP3.62
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.62
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-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378846
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781936
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014066
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857953
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 46793284

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate (CID 7378914) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate is C[C@H](NC(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is AYPPXHKBEOYPGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-16(17-8-4-2-5-9-17)23-21(26)15-30-22(27)18-10-11-19(20(14-18)25(28)29)24-12-6-3-7-13-24/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 411.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 7378914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).