[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

C19H18ClNO6 — CID 2614805

IUPAC[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18ClNO6/c1-11(27-19(23)14-9-12(20)3-5-15(14)24-2)18(22)21-13-4-6-16-17(10-13)26-8-7-25-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyLZVPCAJNAFWDPX-LLVKDONJSA-N
MW391.81 g/mol
LogP3.30
Rot. Bonds5

About [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (PubChem CID 2614805) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
PubChem CID2614805
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18ClNO6/c1-11(27-19(23)14-9-12(20)3-5-15(14)24-2)18(22)21-13-4-6-16-17(10-13)26-8-7-25-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyLZVPCAJNAFWDPX-LLVKDONJSA-N
XLogP3.30
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561155
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664048
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764539
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508281
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235578
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903467
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235642
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738388
(2S)-2-(2,5-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 40793024

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (CID 2614805) is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The InChIKey is LZVPCAJNAFWDPX-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-11(27-19(23)14-9-12(20)3-5-15(14)24-2)18(22)21-13-4-6-16-17(10-13)26-8-7-25-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate has a molecular weight of 391.81 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 2614805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).