[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate

C17H22N4O7 — CID 16959003

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C17H22N4O7/c1-11(2)18-17(24)19-15(22)10-28-16(23)13-9-12(21(25)26)3-4-14(13)20-5-7-27-8-6-20/h3-4,9,11H,5-8,10H2,1-2H3,(H2,18,19,22,24)
InChIKeyRZSADKOWMNOTDX-UHFFFAOYSA-N
MW394.38 g/mol
LogP0.82
Rot. Bonds6

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16959003) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16959003
Molecular FormulaC17H22N4O7
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C17H22N4O7/c1-11(2)18-17(24)19-15(22)10-28-16(23)13-9-12(21(25)26)3-4-14(13)20-5-7-27-8-6-20/h3-4,9,11H,5-8,10H2,1-2H3,(H2,18,19,22,24)
InChIKeyRZSADKOWMNOTDX-UHFFFAOYSA-N
XLogP0.82
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 27343158
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837305
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 129376206
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542140
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321198
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16959003) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate is CC(C)NC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is RZSADKOWMNOTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7/c1-11(2)18-17(24)19-15(22)10-28-16(23)13-9-12(21(25)26)3-4-14(13)20-5-7-27-8-6-20/h3-4,9,11H,5-8,10H2,1-2H3,(H2,18,19,22,24).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 394.38 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16959003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).