[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate

C18H15F2NO6 — CID 7833514

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
SMILESC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H15F2NO6/c1-11(25-13-5-3-2-4-6-13)17(23)24-10-16(22)21-12-7-8-14-15(9-12)27-18(19,20)26-14/h2-9,11H,10H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyBDMXKYBDGZKQLW-NSHDSACASA-N
MW379.32 g/mol
LogP2.96
Rot. Bonds6

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate (PubChem CID 7833514) has the molecular formula C18H15F2NO6 and a molecular weight of 379.32 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
PubChem CID7833514
Molecular FormulaC18H15F2NO6
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
SMILESC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H15F2NO6/c1-11(25-13-5-3-2-4-6-13)17(23)24-10-16(22)21-12-7-8-14-15(9-12)27-18(19,20)26-14/h2-9,11H,10H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyBDMXKYBDGZKQLW-NSHDSACASA-N
XLogP2.96
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833680
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697986
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8610417
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-phenoxypropanoate
CID 55366679
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273738
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833731
dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 55315340
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793726

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate (CID 7833514) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate is C[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate?
The InChIKey is BDMXKYBDGZKQLW-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F2NO6/c1-11(25-13-5-3-2-4-6-13)17(23)24-10-16(22)21-12-7-8-14-15(9-12)27-18(19,20)26-14/h2-9,11H,10H2,1H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate has a molecular weight of 379.32 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate is sourced from PubChem (CID 7833514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).