ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate

C18H22N2O7S — CID 7132262

IUPACethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H22N2O7S/c1-2-26-18(23)13-7-9-19(10-8-13)16(21)11-27-17(22)12-28-15-5-3-14(4-6-15)20(24)25/h3-6,13H,2,7-12H2,1H3
InChIKeyHCACHCKSMGKWLA-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.03
Rot. Bonds8

About ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 7132262) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID7132262
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Nameethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H22N2O7S/c1-2-26-18(23)13-7-9-19(10-8-13)16(21)11-27-17(22)12-28-15-5-3-14(4-6-15)20(24)25/h3-6,13H,2,7-12H2,1H3
InChIKeyHCACHCKSMGKWLA-UHFFFAOYSA-N
XLogP2.03
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132314
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 9454739
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 46795796
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate
CID 7795692
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51072373
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone;hydrochloride
CID 119646970
ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 35990037

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate (CID 7132262) is ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is HCACHCKSMGKWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7S/c1-2-26-18(23)13-7-9-19(10-8-13)16(21)11-27-17(22)12-28-15-5-3-14(4-6-15)20(24)25/h3-6,13H,2,7-12H2,1H3.
What are the key properties of ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7132262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).