[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

C15H12BrNO6 — CID 2573897

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Br)o1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO6/c1-8(22-15(19)11-4-5-13(16)23-11)14(18)17-9-2-3-10-12(6-9)21-7-20-10/h2-6,8H,7H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyGIWGCTQXJQKGBG-MRVPVSSYSA-N
MW382.17 g/mol
LogP2.95
Rot. Bonds4

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 2573897) has the molecular formula C15H12BrNO6 and a molecular weight of 382.17 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID2573897
Molecular FormulaC15H12BrNO6
Molecular Weight382.17 g/mol
Exact Mass380.98
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Br)o1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO6/c1-8(22-15(19)11-4-5-13(16)23-11)14(18)17-9-2-3-10-12(6-9)21-7-20-10/h2-6,8H,7H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyGIWGCTQXJQKGBG-MRVPVSSYSA-N
XLogP2.95
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate with MolForge

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3677015
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8538058
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611228
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 5123000
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 42976953
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42897913
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (CID 2573897) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is C[C@@H](OC(=O)c1ccc(Br)o1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is GIWGCTQXJQKGBG-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H12BrNO6/c1-8(22-15(19)11-4-5-13(16)23-11)14(18)17-9-2-3-10-12(6-9)21-7-20-10/h2-6,8H,7H2,1H3,(H,17,18)/t8-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 382.17 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2573897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).