[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate

C18H15ClN2O6 — CID 9060769

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15ClN2O6/c1-10(16(22)20-21-17(23)11-5-3-2-4-6-11)27-18(24)12-7-13(19)15-14(8-12)25-9-26-15/h2-8,10H,9H2,1H3,(H,20,22)(H,21,23)/t10-/m0/s1
InChIKeyLACMGDSEMUCOOL-JTQLQIEISA-N
MW390.78 g/mol
LogP2.08
Rot. Bonds4

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 9060769) has the molecular formula C18H15ClN2O6 and a molecular weight of 390.78 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID9060769
Molecular FormulaC18H15ClN2O6
Molecular Weight390.78 g/mol
Exact Mass390.06
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15ClN2O6/c1-10(16(22)20-21-17(23)11-5-3-2-4-6-11)27-18(24)12-7-13(19)15-14(8-12)25-9-26-15/h2-8,10H,9H2,1H3,(H,20,22)(H,21,23)/t10-/m0/s1
InChIKeyLACMGDSEMUCOOL-JTQLQIEISA-N
XLogP2.08
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063217
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951639
7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9428469
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951598
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 31672186
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951491
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951595
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951597
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8608718
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951720
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951554
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 8872704

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 9060769) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is LACMGDSEMUCOOL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClN2O6/c1-10(16(22)20-21-17(23)11-5-3-2-4-6-11)27-18(24)12-7-13(19)15-14(8-12)25-9-26-15/h2-8,10H,9H2,1H3,(H,20,22)(H,21,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 390.78 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 9060769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).