[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate

C15H13N3O7 — CID 9454027

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O7/c1-8(25-15(20)11-5-10(6-16-11)18(21)22)14(19)17-9-2-3-12-13(4-9)24-7-23-12/h2-6,8,16H,7H2,1H3,(H,17,19)/t8-/m1/s1
InChIKeyQHZSCRRQZATSPH-MRVPVSSYSA-N
MW347.28 g/mol
LogP1.84
Rot. Bonds5

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate (PubChem CID 9454027) has the molecular formula C15H13N3O7 and a molecular weight of 347.28 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate
PubChem CID9454027
Molecular FormulaC15H13N3O7
Molecular Weight347.28 g/mol
Exact Mass347.08
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O7/c1-8(25-15(20)11-5-10(6-16-11)18(21)22)14(19)17-9-2-3-12-13(4-9)24-7-23-12/h2-6,8,16H,7H2,1H3,(H,17,19)/t8-/m1/s1
InChIKeyQHZSCRRQZATSPH-MRVPVSSYSA-N
XLogP1.84
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
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

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865187
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865185
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 98393753
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786181
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786179
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate (CID 9454027) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate?
The InChIKey is QHZSCRRQZATSPH-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H13N3O7/c1-8(25-15(20)11-5-10(6-16-11)18(21)22)14(19)17-9-2-3-12-13(4-9)24-7-23-12/h2-6,8,16H,7H2,1H3,(H,17,19)/t8-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate has a molecular weight of 347.28 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9454027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).