[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C14H18N4O7 — CID 42970916

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C14H18N4O7/c1-8(12(20)17-14(22)15-2)25-13(21)10-7-9(18(23)24)3-4-11(10)16-5-6-19/h3-4,7-8,16,19H,5-6H2,1-2H3,(H2,15,17,20,22)
InChIKeyCKACHSURPSREIR-UHFFFAOYSA-N
MW354.32 g/mol
LogP-0.00
Rot. Bonds7

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 42970916) has the molecular formula C14H18N4O7 and a molecular weight of 354.32 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID42970916
Molecular FormulaC14H18N4O7
Molecular Weight354.32 g/mol
Exact Mass354.12
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C14H18N4O7/c1-8(12(20)17-14(22)15-2)25-13(21)10-7-9(18(23)24)3-4-11(10)16-5-6-19/h3-4,7-8,16,19H,5-6H2,1-2H3,(H2,15,17,20,22)
InChIKeyCKACHSURPSREIR-UHFFFAOYSA-N
XLogP-0.00
TPSA159.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
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

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983332
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602760
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 40834876
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 25332983
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 46794972
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834848
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 55459019
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983252
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 9485706

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 42970916) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is CNC(=O)NC(=O)C(C)OC(=O)c1cc([N+](=O)[O-])ccc1NCCO.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is CKACHSURPSREIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O7/c1-8(12(20)17-14(22)15-2)25-13(21)10-7-9(18(23)24)3-4-11(10)16-5-6-19/h3-4,7-8,16,19H,5-6H2,1-2H3,(H2,15,17,20,22).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 354.32 g/mol, XLogP of -0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 42970916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).