ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate

C18H23N3O6 — CID 75430671

IUPACethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H23N3O6/c1-2-27-17(23)12-19-18(24)14-6-8-20(9-7-14)16(22)11-13-4-3-5-15(10-13)21(25)26/h3-5,10,14H,2,6-9,11-12H2,1H3,(H,19,24)
InChIKeyGKZWHWUYTAETKN-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.06
Rot. Bonds7

About ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate

ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate (PubChem CID 75430671) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate
PubChem CID75430671
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Nameethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H23N3O6/c1-2-27-17(23)12-19-18(24)14-6-8-20(9-7-14)16(22)11-13-4-3-5-15(10-13)21(25)26/h3-5,10,14H,2,6-9,11-12H2,1H3,(H,19,24)
InChIKeyGKZWHWUYTAETKN-UHFFFAOYSA-N
XLogP1.06
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.06
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

1-[3-(3-nitrophenyl)propanoyl]piperidine-4-carboxamide
CID 119159266
methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate
CID 70101184
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
ethyl 4-[[3-(methoxymethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 46470868
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate
CID 139690714
1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone
CID 104541039

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate (CID 75430671) is ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate?
The InChIKey is GKZWHWUYTAETKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-2-27-17(23)12-19-18(24)14-6-8-20(9-7-14)16(22)11-13-4-3-5-15(10-13)21(25)26/h3-5,10,14H,2,6-9,11-12H2,1H3,(H,19,24).
What are the key properties of ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate?
ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate has a molecular weight of 377.40 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 75430671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).