[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate

C15H18N4O6 — CID 55459019

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C15H18N4O6/c1-8(13(20)18-15(22)17-9-3-4-9)25-14(21)11-7-10(19(23)24)5-6-12(11)16-2/h5-9,16H,3-4H2,1-2H3,(H2,17,18,20,22)
InChIKeySOVLONIXNPVSAZ-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.17
Rot. Bonds6

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 55459019) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
PubChem CID55459019
Molecular FormulaC15H18N4O6
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C15H18N4O6/c1-8(13(20)18-15(22)17-9-3-4-9)25-14(21)11-7-10(19(23)24)5-6-12(11)16-2/h5-9,16H,3-4H2,1-2H3,(H2,17,18,20,22)
InChIKeySOVLONIXNPVSAZ-UHFFFAOYSA-N
XLogP1.17
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
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

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 9485706
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373032
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752059
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970916
N-(4-hydroxycyclohexyl)-2-(methylamino)-5-nitrobenzamide
CID 60656170
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752168
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 8709913
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55459486
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649650
(2S)-N-(cyclohexylcarbamoyl)-2-(4-nitrophenoxy)propanamide
CID 7816857

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate (CID 55459019) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is SOVLONIXNPVSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6/c1-8(13(20)18-15(22)17-9-3-4-9)25-14(21)11-7-10(19(23)24)5-6-12(11)16-2/h5-9,16H,3-4H2,1-2H3,(H2,17,18,20,22).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 350.33 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 55459019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).