[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C20H20ClNO6 — CID 9062428

IUPAC[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2Cl)cc2c1OCCO2
InChIInChI=1S/C20H20ClNO6/c1-12(19(23)22-11-13-5-3-4-6-15(13)21)28-20(24)14-9-16(25-2)18-17(10-14)26-7-8-27-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyLKUBPSJEJUTIJN-LBPRGKRZSA-N
MW405.83 g/mol
LogP2.98
Rot. Bonds6

About [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9062428) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID9062428
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2Cl)cc2c1OCCO2
InChIInChI=1S/C20H20ClNO6/c1-12(19(23)22-11-13-5-3-4-6-15(13)21)28-20(24)14-9-16(25-2)18-17(10-14)26-7-8-27-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyLKUBPSJEJUTIJN-LBPRGKRZSA-N
XLogP2.98
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067162
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067061
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062402
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7646064
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062392
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067150
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067071
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062541
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062454
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55385394
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958867
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062365

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9062428) is [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2Cl)cc2c1OCCO2.
What is the InChIKey of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is LKUBPSJEJUTIJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-12(19(23)22-11-13-5-3-4-6-15(13)21)28-20(24)14-9-16(25-2)18-17(10-14)26-7-8-27-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 405.83 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9062428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).