[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate

C19H18FNO6 — CID 8509389

IUPAC[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C19H18FNO6/c1-11(12-3-6-16-17(7-12)27-10-26-16)21-18(22)9-25-19(23)14-5-4-13(24-2)8-15(14)20/h3-8,11H,9-10H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyFFFHFXNKYUWAQE-LLVKDONJSA-N
MW375.35 g/mol
LogP2.60
Rot. Bonds6

About [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate

[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 8509389) has the molecular formula C19H18FNO6 and a molecular weight of 375.35 g/mol. Its IUPAC name is [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
PubChem CID8509389
Molecular FormulaC19H18FNO6
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C19H18FNO6/c1-11(12-3-6-16-17(7-12)27-10-26-16)21-18(22)9-25-19(23)14-5-4-13(24-2)8-15(14)20/h3-8,11H,9-10H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyFFFHFXNKYUWAQE-LLVKDONJSA-N
XLogP2.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664258
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 9063282
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194364
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529665

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate (CID 8509389) is [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)c(F)c1.
What is the InChIKey of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is FFFHFXNKYUWAQE-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18FNO6/c1-11(12-3-6-16-17(7-12)27-10-26-16)21-18(22)9-25-19(23)14-5-4-13(24-2)8-15(14)20/h3-8,11H,9-10H2,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 375.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8509389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).