[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C19H17ClN2O6 — CID 7883379

IUPAC[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O6/c1-11(18(24)22-14-5-3-13(20)4-6-14)28-17(23)9-21-19(25)12-2-7-15-16(8-12)27-10-26-15/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,24)/t11-/m1/s1
InChIKeyNSUYAIZEGBQIMS-LLVKDONJSA-N
MW404.81 g/mol
LogP2.37
Rot. Bonds6

About [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883379) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883379
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O6/c1-11(18(24)22-14-5-3-13(20)4-6-14)28-17(23)9-21-19(25)12-2-7-15-16(8-12)27-10-26-15/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,24)/t11-/m1/s1
InChIKeyNSUYAIZEGBQIMS-LLVKDONJSA-N
XLogP2.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 4652664
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363829
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885211
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883251
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877892
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884379
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 4856503
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883379) is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is C[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is NSUYAIZEGBQIMS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-11(18(24)22-14-5-3-13(20)4-6-14)28-17(23)9-21-19(25)12-2-7-15-16(8-12)27-10-26-15/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 404.81 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).