[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C17H23N3O5 — CID 7257402

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-3-13-6-4-5-9-19(13)16(21)11-25-17(22)12-7-8-14(18-2)15(10-12)20(23)24/h7-8,10,13,18H,3-6,9,11H2,1-2H3/t13-/m0/s1
InChIKeyKBBSSFFAFHMIQI-ZDUSSCGKSA-N
MW349.39 g/mol
LogP2.58
Rot. Bonds6

About [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7257402) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7257402
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-3-13-6-4-5-9-19(13)16(21)11-25-17(22)12-7-8-14(18-2)15(10-12)20(23)24/h7-8,10,13,18H,3-6,9,11H2,1-2H3/t13-/m0/s1
InChIKeyKBBSSFFAFHMIQI-ZDUSSCGKSA-N
XLogP2.58
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.58
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-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7837596
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752227
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23965731
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148792
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2381992
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650963
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2371514
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 7842559
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-benzoylbenzoate
CID 7203935

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7257402) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is KBBSSFFAFHMIQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-3-13-6-4-5-9-19(13)16(21)11-25-17(22)12-7-8-14(18-2)15(10-12)20(23)24/h7-8,10,13,18H,3-6,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 349.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).