[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate

C16H14N2O6 — CID 8786179

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc[nH]c1=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O6/c1-9(24-16(21)11-3-2-6-17-15(11)20)14(19)18-10-4-5-12-13(7-10)23-8-22-12/h2-7,9H,8H2,1H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyDTESIJYKUBIBAX-VIFPVBQESA-N
MW330.30 g/mol
LogP1.29
Rot. Bonds4

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 8786179) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID8786179
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc[nH]c1=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O6/c1-9(24-16(21)11-3-2-6-17-15(11)20)14(19)18-10-4-5-12-13(7-10)23-8-22-12/h2-7,9H,8H2,1H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyDTESIJYKUBIBAX-VIFPVBQESA-N
XLogP1.29
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786181
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-anilinobenzoate
CID 7857692
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23916064
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572567
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602707
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508281
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639782
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611228

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate (CID 8786179) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate is C[C@H](OC(=O)c1ccc[nH]c1=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is DTESIJYKUBIBAX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14N2O6/c1-9(24-16(21)11-3-2-6-17-15(11)20)14(19)18-10-4-5-12-13(7-10)23-8-22-12/h2-7,9H,8H2,1H3,(H,17,20)(H,18,19)/t9-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 8786179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).