[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate

C14H16N2O5 — CID 7717359

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
SMILESC[C@@H](OC(=O)C1CCC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9(21-14(18)10-5-4-6-10)13(17)15-11-7-2-3-8-12(11)16(19)20/h2-3,7-10H,4-6H2,1H3,(H,15,17)/t9-/m1/s1
InChIKeyXIOIXVBDTQLXEN-SECBINFHSA-N
MW292.29 g/mol
LogP2.27
Rot. Bonds5

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate (PubChem CID 7717359) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
PubChem CID7717359
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
SMILESC[C@@H](OC(=O)C1CCC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9(21-14(18)10-5-4-6-10)13(17)15-11-7-2-3-8-12(11)16(19)20/h2-3,7-10H,4-6H2,1H3,(H,15,17)/t9-/m1/s1
InChIKeyXIOIXVBDTQLXEN-SECBINFHSA-N
XLogP2.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962259
[1-(2-methylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 154754678
[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate
CID 42900719
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7459363
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635300
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7533281
[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621606
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 55372469
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 30016058

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate (CID 7717359) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate is C[C@@H](OC(=O)C1CCC1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
The InChIKey is XIOIXVBDTQLXEN-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(21-14(18)10-5-4-6-10)13(17)15-11-7-2-3-8-12(11)16(19)20/h2-3,7-10H,4-6H2,1H3,(H,15,17)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate has a molecular weight of 292.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate is sourced from PubChem (CID 7717359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).