[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C20H20ClNO6 — CID 8887742

IUPAC[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)Cc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C20H20ClNO6/c1-12(20(24)22-14-4-6-16(25-2)15(21)11-14)28-19(23)10-13-3-5-17-18(9-13)27-8-7-26-17/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyLNQNCPWSRMTLCN-LBPRGKRZSA-N
MW405.83 g/mol
LogP3.23
Rot. Bonds6

About [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 8887742) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID8887742
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)Cc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C20H20ClNO6/c1-12(20(24)22-14-4-6-16(25-2)15(21)11-14)28-19(23)10-13-3-5-17-18(9-13)27-8-7-26-17/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyLNQNCPWSRMTLCN-LBPRGKRZSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667238
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738303
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887738
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635201
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654402
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 2614805
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetamide
CID 109008848
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764539

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 8887742) is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is COc1ccc(NC(=O)[C@H](C)OC(=O)Cc2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is LNQNCPWSRMTLCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-12(20(24)22-14-4-6-16(25-2)15(21)11-14)28-19(23)10-13-3-5-17-18(9-13)27-8-7-26-17/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 405.83 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 8887742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).