[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate

C11H11N3O6 — CID 7866140

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(N)=O
InChIInChI=1S/C11H11N3O6/c1-6(9(15)13-11(12)17)20-10(16)7-3-2-4-8(5-7)14(18)19/h2-6H,1H3,(H3,12,13,15,17)/t6-/m0/s1
InChIKeyJLGHPHFYAZWBAU-LURJTMIESA-N
MW281.22 g/mol
LogP0.34
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate (PubChem CID 7866140) has the molecular formula C11H11N3O6 and a molecular weight of 281.22 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
PubChem CID7866140
Molecular FormulaC11H11N3O6
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(N)=O
InChIInChI=1S/C11H11N3O6/c1-6(9(15)13-11(12)17)20-10(16)7-3-2-4-8(5-7)14(18)19/h2-6H,1H3,(H3,12,13,15,17)/t6-/m0/s1
InChIKeyJLGHPHFYAZWBAU-LURJTMIESA-N
XLogP0.34
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 50.34
H-Bond Donors ≤ 52
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

[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7769143
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518726
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476705
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476706
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 17483961
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 18075875
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate (CID 7866140) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate is C[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The InChIKey is JLGHPHFYAZWBAU-LURJTMIESA-N. The full InChI is InChI=1S/C11H11N3O6/c1-6(9(15)13-11(12)17)20-10(16)7-3-2-4-8(5-7)14(18)19/h2-6H,1H3,(H3,12,13,15,17)/t6-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate has a molecular weight of 281.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 7866140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).