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

C23H27N3O5 — CID 7837596

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O5/c1-2-19-10-6-7-13-25(19)22(27)16-31-23(28)18-11-12-20(21(14-18)26(29)30)24-15-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,19,24H,2,6-7,10,13,15-16H2,1H3/t19-/m0/s1
InChIKeyATEAZZHLBVDQCL-IBGZPJMESA-N
MW425.49 g/mol
LogP4.15
Rot. Bonds8

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

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate (PubChem CID 7837596) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
PubChem CID7837596
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O5/c1-2-19-10-6-7-13-25(19)22(27)16-31-23(28)18-11-12-20(21(14-18)26(29)30)24-15-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,19,24H,2,6-7,10,13,15-16H2,1H3/t19-/m0/s1
InChIKeyATEAZZHLBVDQCL-IBGZPJMESA-N
XLogP4.15
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.15
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-(methylamino)-3-nitrobenzoate
CID 7257402
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 29183200
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
[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] 4-benzoylbenzoate
CID 7203935
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2381992
[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
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate (CID 7837596) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate is CC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate?
The InChIKey is ATEAZZHLBVDQCL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O5/c1-2-19-10-6-7-13-25(19)22(27)16-31-23(28)18-11-12-20(21(14-18)26(29)30)24-15-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,19,24H,2,6-7,10,13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate has a molecular weight of 425.49 g/mol, XLogP of 4.15, 8 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-(benzylamino)-3-nitrobenzoate is sourced from PubChem (CID 7837596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).