[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

C17H21N3O7 — CID 4565479

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)NCC2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O7/c1-11-7-12(4-5-14(11)20(24)25)17(23)19-9-16(22)27-10-15(21)18-8-13-3-2-6-26-13/h4-5,7,13H,2-3,6,8-10H2,1H3,(H,18,21)(H,19,23)
InChIKeyMNSAQJWFGCITEM-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.47
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 4565479) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
PubChem CID4565479
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)NCC2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O7/c1-11-7-12(4-5-14(11)20(24)25)17(23)19-9-16(22)27-10-15(21)18-8-13-3-2-6-26-13/h4-5,7,13H,2-3,6,8-10H2,1H3,(H,18,21)(H,19,23)
InChIKeyMNSAQJWFGCITEM-UHFFFAOYSA-N
XLogP0.47
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
3-nitro-N-(4-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)benzamide
CID 2948274
3-methyl-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 803386
N-(4-{[(3-isopropoxypropyl)amino]carbonyl}phenyl)tetrahydrofuran-2-carboxamide
CID 3244061
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
N-{4-[(3-Ethoxypropyl)carbamoyl]phenyl}oxolane-2-carboxamide
CID 22422955
2-(4-Nitrophenyl)-2-oxoethyl 2-(2-phenylacetamido)acetate
CID 1612523
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate
CID 2300528
[2-(Azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2380591
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2380601
4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 2842787

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 4565479) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is Cc1cc(C(=O)NCC(=O)OCC(=O)NCC2CCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The InChIKey is MNSAQJWFGCITEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-11-7-12(4-5-14(11)20(24)25)17(23)19-9-16(22)27-10-15(21)18-8-13-3-2-6-26-13/h4-5,7,13H,2-3,6,8-10H2,1H3,(H,18,21)(H,19,23).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 379.37 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 4565479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).