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

C21H23NO7 — CID 9067061

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(OC)c3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO7/c1-13(20(23)22-12-14-4-6-16(25-2)7-5-14)29-21(24)15-10-17(26-3)19-18(11-15)27-8-9-28-19/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyOHYBSJBBIWHXOA-ZDUSSCGKSA-N
MW401.42 g/mol
LogP2.34
Rot. Bonds7

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

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9067061) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID9067061
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(OC)c3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO7/c1-13(20(23)22-12-14-4-6-16(25-2)7-5-14)29-21(24)15-10-17(26-3)19-18(11-15)27-8-9-28-19/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyOHYBSJBBIWHXOA-ZDUSSCGKSA-N
XLogP2.34
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062428
[(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
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55385394
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067071
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958867
[(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
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methoxyphenyl)ethanone
CID 91973509

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9067061) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(OC)c3c(c2)OCCO3)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is OHYBSJBBIWHXOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23NO7/c1-13(20(23)22-12-14-4-6-16(25-2)7-5-14)29-21(24)15-10-17(26-3)19-18(11-15)27-8-9-28-19/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9067061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).