[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate

C18H17N3O6 — CID 8765865

IUPAC[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H17N3O6/c1-11(18(24)20-14-8-6-12(7-9-14)17(19)23)27-16(22)10-13-4-2-3-5-15(13)21(25)26/h2-9,11H,10H2,1H3,(H2,19,23)(H,20,24)/t11-/m1/s1
InChIKeySPPPQSLGDYMPQZ-LLVKDONJSA-N
MW371.35 g/mol
LogP1.81
Rot. Bonds7

About [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate (PubChem CID 8765865) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
PubChem CID8765865
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H17N3O6/c1-11(18(24)20-14-8-6-12(7-9-14)17(19)23)27-16(22)10-13-4-2-3-5-15(13)21(25)26/h2-9,11H,10H2,1H3,(H2,19,23)(H,20,24)/t11-/m1/s1
InChIKeySPPPQSLGDYMPQZ-LLVKDONJSA-N
XLogP1.81
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.81
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-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765758
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate
CID 55518148
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 7796305
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 40661947
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 16609295
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785878
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate (CID 8765865) is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate is C[C@@H](OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate?
The InChIKey is SPPPQSLGDYMPQZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-11(18(24)20-14-8-6-12(7-9-14)17(19)23)27-16(22)10-13-4-2-3-5-15(13)21(25)26/h2-9,11H,10H2,1H3,(H2,19,23)(H,20,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate?
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate has a molecular weight of 371.35 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 8765865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).